QSRR revisited. Hierarchical models

Author

Affiliation

Paweł Wiczling*

Department of Biopharmaceutics and Pharmacodynamics, Medical University of Gdańsk, Gen. J. Hallera 107, 80-416 Gdańsk, Poland

Introductions

…

Setup

Code

library(ggplot2)
library(gridExtra)
library(patchwork)
library(tidyr)
library(dplyr)
library(GGally)
library(reshape2)
library(pracma)
library(here)
library(magick)
library(reticulate)
library(kableExtra)
#remotes::install_github("metrumresearchgroup/mrgmisc")

set.seed(10271998) ## not required but assures repeatable results

source("helper-functions.R")

Code

data_deliv_dir = here::here("data","deliv")
data_derived_dir = here::here("data","derived")
if(!file.exists(data_deliv_dir)) dir.create(data_deliv_dir, recursive = T)
if(!file.exists(data_derived_dir)) dir.create(data_derived_dir, recursive = T)

figures_eda_dir <- here::here("deliv","figures", "eda")
tables_eda_dir <- here::here("deliv","tables", "eda")
if(!file.exists(figures_eda_dir)) dir.create(figures_eda_dir, recursive = T)
if(!file.exists(tables_eda_dir)) dir.create(tables_eda_dir, recursive = T)

model_dir <- here::here("model","stan")  
figures_dir <- here::here("deliv","figures", "stan")
tables_dir <- here::here("deliv","tables", "stan")
if(!file.exists(figures_dir)) dir.create(figures_dir, recursive = T)
if(!file.exists(model_dir)) dir.create(model_dir, recursive = T)
if(!file.exists(tables_dir)) dir.create(tables_dir, recursive = T)

EDA

We used a publicly available dataset that comprises the measurements of RP-HPLC retention times collected for 1026 analytes. The retention times were measured under isocratic conditions on Eclipse Plus C18 (Agilent) stationary phase with 3.5 μm particles. The experiments were conducted using a mixture of two solvents: solvent A, which was made of 0.1% formic acid in water, and solvent B, which was made of 0.1% formic acid in acetonitrile. The column temperature was set at 35^{}C. The data were collected by Boswell et al. and were used to create a method to predict retention time by Back-Calculating the Gradient.

Load data

Code

# load data
data <- read.csv(here(data_deliv_dir, "database_logk_1026.csv"), header = TRUE)
analytes_names  <- read.csv(here(data_deliv_dir,"database_logk_1026_analyte_names.csv"), header = TRUE)
smiles <- read.csv(here(data_deliv_dir,"smiles1026.smi"), sep = "\t", header = FALSE)
functional_groups = read.csv(here(data_deliv_dir, 'checkmol_functional_groups.csv'))
functional_groups_names = read.csv(here(data_deliv_dir,'checkmol_functional_group_names.csv'))
data_ACD = read.csv(here(data_deliv_dir,'ACD_pKas.csv'))
data_pH <- read.csv(here(data_deliv_dir,"pH.csv"),header = TRUE)
lower_tri_df <-read.csv(here(data_deliv_dir,"similarity_ltri_rcdk.csv"))
#similarity_matrix <- make_similarity_matrix_fun(lower_tri_df)
smiles<-smiles %>% rename(ID=V2,smiles=V1) %>% select(ID,smiles)

Python

Code

use_condaenv("rdkit-env", conda = "C:/Users/GUMed/anaconda3/Scripts/conda.exe", required = TRUE)

Code

temp_tri<-lower_tri_df %>% arrange(row,col)

df_temp = data %>% distinct(ID, .keep_all = TRUE)
temp_tri$dMW = abs(df_temp$MW_ACD[temp_tri$row]- df_temp$MW_ACD[temp_tri$col])

temp_tri<-temp_tri %>% 
  filter(row!=col) %>%
  group_by(row) %>%
  slice_max(similarity, n = 1, with_ties = TRUE) %>%
  slice_min(dMW, n = 1, with_ties = TRUE) %>%
  ungroup() %>%
  arrange(desc(similarity)) %>% 
  filter(similarity>0.5) 

k2 = df_temp$MW_ACD[temp_tri$row]> df_temp$MW_ACD[temp_tri$col]
temp_tri$xrow = temp_tri$row
temp_tri$xcol = temp_tri$col

temp_tri$xrow[k2] = temp_tri$col[k2]
temp_tri$xcol[k2] = temp_tri$row[k2]

Maximum Common Substructure

Code

# Import RDKit modules
Chem <- import("rdkit.Chem")
AllChem <- import("rdkit.Chem.AllChem")
Draw <- import("rdkit.Chem.Draw")
rdFMCS <- import("rdkit.Chem.rdFMCS")
rdmolops <- import("rdkit.Chem.rdmolops")
# Settings 
# Create MCS parameters
mcs_params <- rdFMCS$MCSParameters()
mcs_params$AtomCompareParameters$MatchValences <- TRUE 
mcs_params$AtomCompareParameters$RingMatchesRingOnly <- TRUE  
mcs_params$AtomCompareParameters$Compare <- rdFMCS$AtomCompare$CompareElements
mcs_params$BondCompareParameters$CompleteRingsOnly <- TRUE 
mcs_params$BondCompareParameters$Compare <- rdFMCS$BondCompare$CompareOrder
mcs_params$MaximizeBonds <- TRUE
mcs_params$Timeout <- 20L           
#mcs_params$Verbose <- FALSE
mcs_params$Threshold <- 0.5  

extract_common_fragments <- function(mol, match_atoms) {
  
editable_mol <- Chem$RWMol(mol)
mcs_atom_indices <- as.integer(match_atoms)

# Remove all atoms not in MCS (do it in reverse to preserve indices)
all_indices <- 0:(mol$GetNumAtoms() - 1)
atoms_to_remove <- setdiff(all_indices, mcs_atom_indices)

for (idx in rev(atoms_to_remove)) {
  editable_mol$RemoveAtom(as.integer(idx))
}

# Get final molecule
common_mol <- editable_mol

num_atoms <- common_mol$GetNumAtoms()
 for (i in seq(0, num_atoms - 1)) {
     atom <- common_mol$GetAtomWithIdx(i)
     if (!atom$IsInRing() && atom$GetIsAromatic()) {
         atom$SetIsAromatic(FALSE)
     }
 }

 res <- try({
     Chem$SanitizeMol(common_mol)
    }, 
    silent = TRUE)
  
  if (inherits(res, "try-error")) {
  common_smiles <- Chem$MolToSmiles(common_mol)
  common_smiles = paste0("Err:",common_smiles)
  } else {
  Chem$SanitizeMol(common_mol)
  common_smiles <- Chem$MolToSmiles(common_mol)
  }

return(common_smiles)
}

extract_attachemnt_string <- function(mol, match_atoms) {
  
  all_atoms <- seq_len(mol$GetNumAtoms()) - 1L
  diff_atoms <- setdiff(all_atoms, match_atoms)
  
attachment_strings <- c()
for (atom_idx in match_atoms) {
  atom <- mol$GetAtomWithIdx(atom_idx)
  atom_symbol <- atom$GetSymbol()

  for (bond in atom$GetBonds()) {
    nbr_idx <- bond$GetOtherAtomIdx(atom_idx)
    if (!(nbr_idx %in% match_atoms)) {
      nbr_atom <- mol$GetAtomWithIdx(nbr_idx)
      nbr_symbol <- nbr_atom$GetSymbol()
      bond_type <- as.character(bond$GetBondType())

      attachment_strings <- c(
        attachment_strings,
        sprintf("%d:%s %d:%s %s",
                atom_idx, atom_symbol,
                nbr_idx, nbr_symbol,
                bond_type)
      )
    }
  }
}
return(paste(attachment_strings, collapse = "."))
}

extract_diff_fragments <- function(mol, match_atoms) {
  
  all_atoms <- seq_len(mol$GetNumAtoms()) - 1L
  diff_atoms <- setdiff(all_atoms, match_atoms)
  
  if (length(diff_atoms) == 0) return("")
  
  rw_mol <- Chem$RWMol(mol)
  
  # Set atoms to remove (in reverse order to preserve indices)
  for (idx in sort(unlist(match_atoms), decreasing = TRUE)) {
    rw_mol$RemoveAtom(idx)
  }

  res <- try({
    mol_frags <- rdmolops$GetMolFrags(rw_mol, asMols = TRUE)
    }, 
    silent = TRUE)
  
  if (inherits(res, "try-error")) {
  mol_frags <- rdmolops$GetMolFrags(rw_mol, asMols = TRUE, sanitizeFrags = FALSE)
  } else {
  mol_frags <- rdmolops$GetMolFrags(rw_mol, asMols = TRUE)
  }

  frag_smiles <- sapply(mol_frags, function(frag) as.character(Chem$MolToSmiles(frag)))
  return(paste(frag_smiles, collapse = "."))
}

compare_smiles_pair <- function(smiles1, smiles2, .mcs_params=mcs_params) {
  
  mol1 <- Chem$MolFromSmiles(smiles1)
  mol2 <- Chem$MolFromSmiles(smiles2)

  if (is.null(mol1) || is.null(mol2)) {
    return(data.frame(
    smile1 = smiles1,
    smile2 = smiles2,
    common = NA,
    to_remove = NA,
    to_remove_str = NA,
    to_add = NA,
    to_add_str = NA,
    structure = "<em>Invalid SMILES</em>"
    ))
  }

 mcs_result <- rdFMCS$FindMCS(list(mol1, mol2), parameters = mcs_params)
 smarts <- mcs_result$smartsString
 common_mol <- Chem$MolFromSmarts(smarts)

  # Get atom matches for highlighting
  match1 <- mol1$GetSubstructMatch(common_mol)
  match2 <- mol2$GetSubstructMatch(common_mol)

  # Compute unmatched SMILES
  to_remove <- extract_diff_fragments(mol1, match1)
  to_add <- extract_diff_fragments(mol2, match2)

  to_remove_str <- extract_attachemnt_string(mol1, match1)
  to_add_str <- extract_attachemnt_string(mol2, match2)
  
  common_smile <- extract_common_fragments(mol1, match1)
  
  # Generate 2D coordinates
  AllChem$Compute2DCoords(mol1)
  AllChem$Compute2DCoords(mol2)
    
  # Draw image
  img <- Draw$MolsToGridImage(
    list(mol1, mol2),
    highlightAtomLists = list(match1, match2),
    subImgSize = tuple(300L, 300L),
    legends = list("Mol 1", "Mol 2")
  )

  # Save to temp file and encode as base64 HTML img tag
  img_file <- tempfile(fileext = ".png")
  img$save(img_file)
  img_base64 <- base64enc::dataURI(file = img_file, mime = "image/png")

  
  gc()
  py_run_string("import gc; gc.collect()")
 # img_magick <- image_read(img_file)
 # print(img_magick)  # Displays in RStudio viewer or default graphics device

  # Return data frame row
  data.frame(
    smile1 = smiles1,
    smile2 = smiles2,
    common = common_smile,
    to_remove = to_remove,
    to_remove_str= to_remove_str,
    to_add = to_add,
    to_add_str=to_add_str,
    structure = sprintf('<img src="%s" style="width:600px; height:auto;"/>', img_base64), 
    stringsAsFactors = FALSE)
}

# Extract the vectors
rows <- smiles$smiles[temp_tri$row]
cols <- smiles$smiles[temp_tri$col]


comparison_table <- purrr::map2_df(rows, cols, compare_smiles_pair,
                                   .progress = list(
  type = "iterator", 
  format = "Calculating {cli::pb_bar} {cli::pb_percent} {cli::pb_current}/{cli::pb_total}",
  clear = FALSE))

write.csv(comparison_table, file = here(data_deliv_dir,"comparison_table.csv"), row.names = FALSE)

Code

comparison_table = read.csv(file = here(data_deliv_dir,"comparison_table.csv"), header = TRUE)
comparison_table$similarity = round(temp_tri$similarity,2)
comparison_table$id1 = temp_tri$row
comparison_table$id2 = temp_tri$col

comparison_table %>%
  select("id1", "id2", "similarity", "structure") %>%
  kbl(escape = FALSE, format = "html", align = "l") %>%
  kable_styling(full_width = FALSE, position = "center", bootstrap_options = c("striped", "hover", "condensed"))

id1	id2	similarity	structure
27	26	1.00
108	107	1.00
109	108	1.00
110	109	1.00
111	110	1.00
112	111	1.00
113	112	1.00
114	113	1.00
115	114	1.00
410	99	1.00
459	458	1.00
555	422	1.00
645	348	1.00
690	516	1.00
719	710	1.00
746	735	1.00
750	727	1.00
799	753	1.00
826	552	1.00
843	367	1.00
940	930	1.00
900	836	0.99
502	488	0.99
1020	1010	0.99
983	965	0.99
666	657	0.99
107	106	0.99
887	521	0.99
106	105	0.99
623	543	0.99
936	598	0.99
869	541	0.98
535	384	0.98
550	454	0.98
721	677	0.98
838	367	0.97
541	535	0.97
981	940	0.97
105	104	0.97
1021	981	0.97
588	371	0.97
62	60	0.96
837	693	0.96
1011	931	0.96
979	977	0.96
1000	914	0.96
987	858	0.96
383	355	0.96
848	776	0.95
813	768	0.95
862	384	0.95
104	103	0.95
626	620	0.95
131	130	0.95
504	488	0.94
1010	920	0.94
1001	998	0.94
660	354	0.94
773	521	0.94
103	102	0.94
784	435	0.94
945	923	0.94
982	965	0.94
78	74	0.94
776	739	0.93
919	379	0.93
479	394	0.93
879	359	0.93
677	449	0.93
965	930	0.93
989	379	0.93
870	767	0.92
86	84	0.92
839	633	0.92
309	219	0.92
511	424	0.92
460	368	0.92
933	379	0.92
953	635	0.91
662	598	0.91
962	922	0.91
927	862	0.91
175	174	0.91
860	680	0.91
635	633	0.91
356	3	0.91
678	671	0.91
977	958	0.91
23	22	0.91
723	446	0.90
693	488	0.90
316	250	0.90
102	101	0.90
580	494	0.90
880	445	0.89
523	506	0.89
905	552	0.89
905	826	0.89
81	79	0.89
841	840	0.89
1019	978	0.89
63	61	0.89
462	446	0.89
809	796	0.89
454	403	0.89
1015	705	0.89
124	122	0.89
488	394	0.88
258	220	0.88
970	315	0.88
273	183	0.88
72	69	0.88
633	601	0.88
73	72	0.88
740	576	0.88
181	164	0.88
903	423	0.88
832	377	0.87
65	64	0.87
71	58	0.87
498	454	0.87
840	358	0.87
76	74	0.87
865	680	0.87
446	126	0.87
455	447	0.87
491	472	0.87
394	387	0.87
668	540	0.86
402	399	0.86
236	144	0.86
568	463	0.86
858	577	0.86
929	858	0.86
767	765	0.86
458	443	0.86
855	641	0.86
631	348	0.85
939	934	0.85
617	460	0.85
532	3	0.85
801	562	0.85
829	825	0.85
70	48	0.85
176	129	0.85
1023	1005	0.85
263	258	0.84
213	184	0.84
674	493	0.84
952	676	0.84
24	22	0.84
77	58	0.84
484	448	0.84
978	977	0.83
842	400	0.83
786	70	0.83
30	28	0.83
653	635	0.83
993	990	0.83
399	389	0.83
521	487	0.83
594	446	0.83
377	34	0.82
1022	921	0.82
74	69	0.82
931	923	0.82
1017	438	0.82
58	55	0.82
475	468	0.82
169	148	0.82
708	603	0.82
185	176	0.82
680	605	0.81
29	28	0.81
958	705	0.81
37	36	0.81
894	760	0.81
284	248	0.81
468	447	0.80
67	66	0.80
270	151	0.80
280	258	0.80
702	351	0.80
671	657	0.80
26	25	0.80
90	84	0.79
744	367	0.79
424	396	0.79
605	356	0.79
357	16	0.79
1006	987	0.79
177	175	0.79
80	79	0.79
650	644	0.79
97	96	0.79
705	379	0.78
64	60	0.78
44	37	0.78
986	919	0.78
403	394	0.78
342	292	0.77
193	155	0.77
902	695	0.77
772	442	0.77
886	569	0.77
56	55	0.76
823	671	0.76
985	941	0.76
850	544	0.76
52	50	0.76
704	434	0.76
54	36	0.76
768	699	0.76
873	652	0.75
999	922	0.75
196	137	0.75
28	22	0.75
816	590	0.75
326	239	0.75
739	542	0.75
644	570	0.75
5	4	0.75
1012	897	0.75
87	17	0.74
991	990	0.74
533	356	0.74
40	39	0.74
467	447	0.74
925	42	0.74
864	685	0.74
14	9	0.74
942	941	0.74
992	984	0.73
920	855	0.73
172	157	0.73
75	74	0.73
433	355	0.73
516	36	0.73
921	577	0.73
822	514	0.73
1014	127	0.72
247	245	0.72
269	192	0.72
685	513	0.72
60	59	0.72
697	510	0.72
601	600	0.71
519	377	0.71
587	533	0.71
765	542	0.71
818	708	0.71
849	3	0.71
514	52	0.71
954	909	0.71
758	727	0.71
758	750	0.71
592	367	0.71
201	172	0.71
881	546	0.70
41	38	0.70
349	56	0.70
366	64	0.70
387	354	0.70
1002	964	0.70
868	864	0.70
808	691	0.70
947	922	0.69
833	434	0.69
948	657	0.69
804	548	0.69
256	225	0.69
1026	910	0.69
586	16	0.69
707	620	0.69
429	380	0.69
264	247	0.69
423	393	0.69
602	452	0.69
1005	978	0.68
198	133	0.68
714	572	0.68
715	698	0.68
577	379	0.68
540	348	0.68
608	539	0.68
749	618	0.68
990	932	0.68
548	525	0.67
445	56	0.67
51	50	0.66
66	60	0.66
584	578	0.66
657	15	0.66
255	245	0.66
435	126	0.66
994	933	0.66
409	126	0.66
821	449	0.66
32	31	0.66
238	138	0.65
581	416	0.65
641	15	0.65
733	548	0.65
922	678	0.65
730	611	0.65
975	867	0.65
190	189	0.65
834	484	0.65
779	678	0.65
57	42	0.64
522	16	0.64
101	99	0.64
969	910	0.64
283	269	0.64
1025	910	0.64
38	18	0.64
68	54	0.64
976	127	0.64
867	438	0.64
699	449	0.64
48	34	0.63
245	225	0.63
215	183	0.63
45	43	0.63
347	222	0.63
53	49	0.63
230	158	0.63
50	49	0.63
946	315	0.63
747	616	0.63
432	55	0.63
785	774	0.63
322	222	0.63
971	462	0.63
518	449	0.63
937	545	0.63
418	409	0.62
966	779	0.62
295	239	0.62
389	3	0.62
718	379	0.62
272	223	0.62
55	48	0.62
438	126	0.62
972	21	0.61
790	772	0.61
806	511	0.61
69	58	0.61
353	2	0.61
229	101	0.61
600	349	0.61
188	15	0.61
924	919	0.61
442	390	0.61
561	486	0.61
760	621	0.61
727	618	0.61
742	430	0.61
570	421	0.61
909	81	0.60
883	539	0.60
622	348	0.60
486	450	0.60
682	382	0.60
567	390	0.60
961	243	0.60
797	603	0.60
495	15	0.60
496	79	0.60
914	855	0.60
472	412	0.60
596	15	0.60
763	708	0.59
980	671	0.59
688	625	0.59
335	292	0.59
811	654	0.59
796	552	0.59
360	90	0.59
157	135	0.59
457	424	0.59
753	671	0.59
974	127	0.59
736	620	0.59
752	671	0.59
205	136	0.58
609	15	0.58
116	97	0.58
597	578	0.58
956	374	0.58
545	422	0.58
344	320	0.58
932	917	0.58
483	462	0.58
973	596	0.58
536	530	0.58
988	960	0.58
621	616	0.58
941	930	0.58
434	358	0.58
695	638	0.58
311	276	0.58
876	751	0.58
756	414	0.58
957	418	0.57
271	270	0.57
930	914	0.57
859	688	0.57
463	394	0.57
748	709	0.57
582	45	0.57
652	355	0.57
246	204	0.57
1008	716	0.57
628	544	0.57
679	671	0.57
917	596	0.56
351	1	0.56
405	393	0.56
473	414	0.56
508	229	0.56
165	157	0.56
431	414	0.56
490	384	0.56
421	15	0.56
835	544	0.56
598	596	0.56
885	349	0.56
546	7	0.56
603	523	0.56
872	735	0.56
872	746	0.56
43	18	0.56
997	712	0.56
675	596	0.56
451	46	0.56
795	678	0.56
500	15	0.56
559	15	0.55
148	135	0.55
427	202	0.55
984	924	0.55
155	31	0.55
611	505	0.55
180	175	0.55
910	729	0.55
354	15	0.55
200	177	0.55
39	37	0.55
298	239	0.55
303	299	0.55
173	129	0.55
759	590	0.55
949	943	0.55
281	15	0.55
638	609	0.55
968	437	0.55
305	193	0.54
805	782	0.54
315	15	0.54
944	446	0.54
35	18	0.54
647	284	0.54
710	695	0.54
996	984	0.54
891	853	0.54
899	523	0.54
625	15	0.54
184	153	0.54
964	678	0.54
926	80	0.54
629	15	0.54
1009	83	0.53
371	356	0.53
717	516	0.53
717	690	0.53
890	627	0.53
703	548	0.53
798	534	0.53
928	676	0.53
761	554	0.53
654	414	0.53
648	362	0.53
896	381	0.53
642	422	0.53
642	555	0.53
293	15	0.53
1018	325	0.53
950	86	0.53
207	162	0.53
569	15	0.53
916	79	0.53
696	18	0.53
307	276	0.53
711	41	0.53
615	15	0.53
329	276	0.52
539	391	0.52
827	656	0.52
998	675	0.52
853	458	0.52
853	459	0.52
897	855	0.52
882	536	0.52
151	15	0.52
466	211	0.52
1013	896	0.52
1007	604	0.52
544	473	0.52
461	17	0.52
119	83	0.52
612	19	0.52
194	137	0.52
395	12	0.52
174	135	0.52
951	947	0.52
672	493	0.52
203	154	0.51
578	381	0.51
232	187	0.51
574	506	0.51
223	15	0.51
769	760	0.51
469	52	0.51
137	31	0.51
912	735	0.51
912	746	0.51
178	172	0.51
262	15	0.51
895	880	0.51
331	320	0.51
817	333	0.51
531	501	0.50
659	15	0.50
369	16	0.50
557	15	0.50
955	924	0.50
447	15	0.50
618	560	0.50
884	590	0.50

Code

comparison_table %>%
  select("id1", "id2", "similarity", "common", "to_remove","to_remove_str","to_add", "to_add_str") %>%
  kbl(escape = FALSE, format = "html", align = "l") %>%
  kable_styling(full_width = FALSE, position = "center", bootstrap_options = c("striped", "hover", "condensed"))

id1	id2	similarity	common	to_remove	to_remove_str	to_add	to_add_str
27	26	1.00	CCC(=O)NC(C)(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O
108	107	1.00	CCCCCCCCNC(=O)c1ccccc1	C	1:C 0:C 1
109	108	1.00	CCCCCCCCCNC(=O)c1ccccc1	C	1:C 0:C 1
110	109	1.00	CCCCCCCCCCNC(=O)c1ccccc1	C	1:C 0:C 1
111	110	1.00	CCCCCCCCCCCNC(=O)c1ccccc1	C	1:C 0:C 1
112	111	1.00	CCCCCCCCCCCCNC(=O)c1ccccc1	C	1:C 0:C 1
113	112	1.00	CCCCCCCCCCCCCNC(=O)c1ccccc1	C	1:C 0:C 1
114	113	1.00	CCCCCCCCCCCCCCNC(=O)c1ccccc1	C	1:C 0:C 1
115	114	1.00	CCCCCCCCCCCCCCCNC(=O)c1ccccc1	C	1:C 0:C 1
410	99	1.00	NC(=O)c1ccccc1
459	458	1.00	CN(C)CCC(c1ccc(Cl)cc1)c1ccccn1
555	422	1.00	CC(C)(C)C1(O)CCN2CC3c4ccccc4CCc4cccc(c43)C2C1
645	348	1.00	CC(N)(Cc1ccc(O)cc1)C(=O)O
690	516	1.00	CC(C)NCC(O)COc1cccc2[nH]ccc12
719	710	1.00	C=CC1CN2CCC1CC2C(O)c1ccnc2ccc(OC)cc12
746	735	1.00	CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)O
750	727	1.00	CCN1CCCC1CNC(=O)c1cc(S(N)(=O)=O)ccc1OC
799	753	1.00	COC(=O)C1C(O)CCC2CN3CCc4c([nH]c5ccccc45)C3CC21
826	552	1.00	CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1
843	367	1.00	C[N+]1(C)C2CCC1CC(OC(=O)C(CO)c1ccccc1)C2
940	930	1.00	CC(=O)OC1CCC2(C)C(CC(O)C3(C)C2CCC2(C)C(c4ccoc4)OC(=O)C4OC423)C1(C)C	CC=O	33:O 34:C 1	CC(=O)O	6:C 35:O 1
900	836	0.99	Clc1ccc2c(c1)C(N1CCNCC1)=Nc1ccccc1O2	C	1:N 0:C 1
502	488	0.99	CNc1ncnc2c1ncn2C1OC(CO)C(O)C1O	CCCCC	3:C 2:C 1.3:C 4:C 1	CCCC	3:C 2:C 1.3:C 4:C 1
1020	1010	0.99	CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4=O)C3=O	C.C	44:O 45:C 1.37:O 38:C 1
983	965	0.99	CC1(C)C(O)CC(O)C2(C)C1CC(=O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321	CC=O.CC=O	3:O 1:C 1.35:O 36:C 1
666	657	0.99	CN1CCC23c4c5ccc(O)c4OC2C(=O)CCC3(O)C1C5	C1CC1	3:C 2:C 1	C=C	2:C 1:C 1
107	106	0.99	CCCCCCCNC(=O)c1ccccc1	C	1:C 0:C 1
887	521	0.99	CNCCCN1c2ccccc2CCc2ccccc21	C	1:N 2:C 1
106	105	0.99	CCCCCCNC(=O)c1ccccc1	C	1:C 0:C 1
623	543	0.99	CC1(C2CCCC2)Cc2cc(OCC(=O)O)c(Cl)c(Cl)c2C1=O			CCC	3:C 2:C 1
936	598	0.99	CN1CCc2cc3c(cc2C1C1OC(=O)c2ccccc21)OCO3	OCO	15:C 23:O 1.16:C 21:O 1	CO.CO	15:C 23:O 1.16:C 21:O 1
869	541	0.98	CCCN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3			O	8:C 22:O 1
535	384	0.98	CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3	O	6:C 20:O 1
550	454	0.98	NC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O	CC	2:N 1:C 1	C1CC1	3:N 2:C 1
721	677	0.98	CN1CCN(CCCN2c3ccccc3Sc3ccc(Cl)cc32)CC1			CO	16:C 17:C 1
838	367	0.97	O=C(OC1CCCCCC1)C(CO)c1ccccc1	CN	2:C 1:N 1.5:C 1:N 1	C[N+]C	3:C 1:N 1.6:C 1:N 1
541	535	0.97	CN1CCc2cc(O)cc3c2C1Cc1ccc(O)c(O)c1-3	CC	2:C 1:C 1
981	940	0.97	CC(=O)OC1CC2C(C)(C)CCCC2(C)C2CCC3(C)C(c4ccoc4)OC(=O)C4OC43C12C	O	10:C 11:O 2	CC(=O)O	4:C 3:O 1
105	104	0.97	CCCCCNC(=O)c1ccccc1	C	1:C 0:C 1
1021	981	0.97	CC1(C)C(=O)CCC2(C)C1CC(O)C1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321	O	27:C 31:O 1.28:C 31:O 1	CC=O	3:O 1:C 1
588	371	0.97	Nc1nc2c(ncn2COCCO)c(=O)[nH]1	CO	1:C 2:C 1
62	60	0.96	CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O	O	12:C 13:O 1
837	693	0.96	OCC1OC(n2cnc3c(NCCc4ccccc4)ncnc32)C(O)C1O	N	2:C 27:N 1	C	1:C 0:C 1
1011	931	0.96	CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CC(=O)C3(C)C1C2C			CC=O	27:O 28:C 1
979	977	0.96	COc1ccc(-c2oc3cc(OC)c(OC)c(OC)c3c(=O)c2OC)cc1	CO	7:C 8:O 1
1000	914	0.96	CC1(C)C(=O)C=CC2(C)C1=C(O)C(=O)C1(C)C2CCC2(C)C(c3ccoc3)CC3OC321	CC(=O)O	4:C 3:O 1
987	858	0.96	O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12	C	1:O 0:C 1
383	355	0.96	CCCCNS(=O)(=O)c1cccc2c(Cl)cccc12	CCN	0:C 19:C 1	N	18:C 19:N 1
848	776	0.95	Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1	C=CC	3:N 2:C 1
813	768	0.95	CCCN1c2ccccc2Sc2ccc(C(F)(F)F)cc21	CN1CCNCC1	5:C 4:N 1	CNC	3:C 1:N 1
862	384	0.95	CN1CCc2cccc3c2C1Cc1ccc(O)c(O)c1-3	C	16:O 17:C 1
104	103	0.95	CCCCNC(=O)c1ccccc1	C	1:C 0:C 1
626	620	0.95	CC(=O)Nc1c(C)cccc1C	CC[N+](CC)CC	7:C 2:N 1	CCNCC	5:C 2:N 1
131	130	0.95	COP(=S)(OC)SCn1nnc2ccccc2c1=O			C.C	1:C 0:C 1.6:C 7:C 1
504	488	0.94	OCC1OC(n2cnc3c(NC4CCCC4)ncnc32)C(O)C1O	Cl	10:C 11:Cl 1
1010	920	0.94	CC(C)=CCCC1(C)C=Cc2c(O)c3c(c(CC=C(C)C)c2O1)OC12C(=CC4CC1C(C)(C)OC2(CC=C(C)C(=O)O)C4)C3=O	O	31:C 32:O 2	O	31:C 32:O 1
1001	998	0.94	Oc1ccc2c(c1)OCC1(O)Cc3cc(O)c(O)cc3C21			O	3:C 20:O 1
660	354	0.94	O=[N+]([O-])c1ccc(CSc2ncnc3c2ncn3C2OC(CO)C(O)C2O)cc1			N	12:C 13:N 1
773	521	0.94	CNCCCN1c2ccccc2CCc2ccccc21	C.C	3:N 5:C 1.1:C 0:C 1
103	102	0.94	CCCNC(=O)c1ccccc1	C	1:C 0:C 1
784	435	0.94	CC12C=CC(=O)C=C1CCC1C3CCC(O)(C(=O)CO)C3(C)CC(O)C12F	O	13:C 27:O 1	C	1:C 0:C 1
945	923	0.94	CC1CCC2(OC1)OC1CC3C4CCC5CC(O)CCC5(C)C4CCC3(C)C1C2C			CC=O	26:O 27:C 1
982	965	0.94	CC	C.CC1(C=CC=O)CCC(=O)C2(C)C1CCC1(C)C(c3ccoc3)OC(=O)C3OC312	1:C 2:C 1.1:C 3:C 1.1:C 30:C 1	C.CC1(C(O)CCO)CCC(=O)C2(C)C1CCC1(C)C(c3ccoc3)OC(=O)C3OC312	1:C 2:C 1.1:C 3:C 1.1:C 30:C 1
78	74	0.94	O=C(O)Cc1c[nH]c2c(Cl)cccc12			Cl	7:C 11:Cl 1
776	739	0.93	Oc1cc2c(c(Cl)c1O)CCNCC2c1ccccc1			C.C	1:C 0:C 1.9:N 10:C 1
919	379	0.93	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	C.C	19:O 20:C 1.1:O 0:C 1
479	394	0.93	Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O	Cl	12:C 13:Cl 1
879	359	0.93	c1ccc(C2CN3CCSC3=N2)cc1			Br	2:C 14:Br 1
677	449	0.93	CCCN1c2ccccc2Sc2ccc(Cl)cc21	OCCN1CCNCC1	9:C 10:N 1	CNC	3:C 1:N 1
965	930	0.93	CC1(C)C(O)CC(O)C2(C)C1CCC1(C)C2CCC2(C)C(c3ccoc3)OC(=O)C3OC321	O	5:C 6:O 2	CC=O.O.CC=O	27:C 33:O 1.3:O 1:C 1.35:O 36:C 1
989	379	0.93	O=c1cc(-c2ccccc2)oc2cccc(O)c12			O.O	2:C 19:O 1.13:C 17:O 1
870	767	0.92	Oc1cc2c(cc1O)C(c1ccccc1)CNCC2			C=CC	3:N 2:C 1
86	84	0.92	O=C(O)c1ccc(O)c(O)c1	O	5:C 6:O 1
839	633	0.92	CC(=O)NCCc1c[nH]c2ccc(O)cc12			C	15:O 16:C 1
309	219	0.92	CNC(=O)Oc1ccc(N(C)C)c(C)c1	C	5:C 6:C 1
511	424	0.92	CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2	Cl	20:C 23:Cl 1
460	368	0.92	Clc1cccc(Cl)c1NC1=NCCN1			N	9:C 13:N 1
933	379	0.92	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O.O	5:C 6:O 1.3:C 8:O 1
953	635	0.91	NCCc1c[nH]c2ccc(O)cc12			C	1:O 0:C 1
662	598	0.91	COc1ccc2c(c1OC)C(=O)OC2C1c2cc3c(cc2CCN1C)OCO3	CO	8:C 25:O 1
962	922	0.91	CC1(C)C=Cc2c(ccc3c(=O)c(-c4ccc(O)c(O)c4)coc23)O1	CC=C(C)C.O	4:C 3:C 1.5:C 29:O 1	CCC(C)(C)O	7:C 8:C 1.14:C 13:O 1
927	862	0.91	COc1ccc2c(c1O)-c1cccc3c1C(C2)N(C)CC3	CO.CO	7:C 21:O 1.6:C 23:O 1
175	174	0.91	CC1CCC(Cc2ccc(Cl)cc2)C1(O)Cn1cncn1	C	1:C 2:C 1	C.C	1:C 0:C 1.1:C 2:C 1
860	680	0.91	CCCn1c(=O)c2c(ncn2C)n(C)c1=O	CC	2:C 1:C 1	CC(C)=O	4:C 3:C 1
635	633	0.91	COc1ccc2[nH]cc(CCN)c2c1			CC=O	3:N 1:C 1
356	3	0.91	Cn1c(=O)c2[nH]cnc2n(C)c1=O			C	1:N 0:C 1
678	671	0.91	c1ccc(C2CCc3c(oc4ccccc34)C2)cc1	CCN(CC)CC1CC1.O.O.O	8:C 9:C 1.8:C 30:O 1.17:C 18:C 1.25:C 28:O 1.15:C 28:O 1.14:C 29:O 1.11:C 10:C 1	CCN(CC)CC1CC1.[nH3].O.O	14:C 29:O 1.11:C 10:C 1.17:C 18:C 1.8:C 9:C 1.8:C 30:O 1.26:C 27:N 12.3:C 27:N 12
977	958	0.91	COc1cc(OC)c2c(=O)c(OC)c(-c3ccccc3)oc2c1	CO.CO	16:C 20:O 1.2:C 1:O 1
23	22	0.91	CC(C)C(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O	C	1:C 0:C 1
723	446	0.90	CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO			O	22:C 23:O 2
693	488	0.90	Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O	CCCc1ccccc1	9:N 1:C 1	C1CCCC1	5:N 3:C 1
316	250	0.90	CCNc1nc(NC(C)C)nc(OC)n1	C	1:C 0:C 1	C	8:C 10:C 1
102	101	0.90	CCNC(=O)c1ccccc1	C	1:C 0:C 1
580	494	0.90	C(=Cc1ccccc1)CN1CCN(C(c2ccccc2)c2ccccc2)CC1	F.F	19:C 22:F 1.26:C 29:F 1
880	445	0.89	COc1ccc2c(c1)c(CC(=O)O)c(C)n2Cc1ccc(Cl)cc1	O	14:C 15:O 2
523	506	0.89	CN1CCC2CC1Cc1ccc(O)cc12	C.C.C1CC1	1:C 0:C 1.10:C 11:C 1.15:C 16:C 1	CCCC.C	9:C 8:C 1.4:C 5:C 1.18:O 19:C 1
905	552	0.89	CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1	O=C(O)C(O)C(O)C(=O)O
905	826	0.89	CN(C(=O)Cc1ccc(Cl)c(Cl)c1)C1CCCCC1N1CCCC1	O=C(O)C(O)C(O)C(=O)O
81	79	0.89	C=C1CC23CC1CCC2C12CCCC(C)(C(=O)O1)C2C3C(=O)O			O	12:C 23:O 1
841	840	0.89	CCN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl	C.C	1:C 0:C 1.1:C 2:C 1	C.C	3:C 4:C 1.3:C 5:C 1
1019	978	0.89	COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1OC	CO	18:C 21:O 1
63	61	0.89	CCC(NC(=O)CC1=CN=C2[CH]C=CC=C12)C(=O)O	O	1:C 19:O 1	CS	2:C 1:S 1
462	446	0.89	CC12CCC(=O)C=C1CCC1C2C(=O)CC2(C)C1CCC2(O)C(=O)CO	CC=O	3:O 1:C 1
809	796	0.89	CN(C(=O)Cc1ccccc1)C1CCC2(CCCO2)CC1N1CCCC1	Cl.Cl	23:C 27:Cl 1.24:C 26:Cl 1
454	403	0.89	NC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O	C1CC1	3:N 2:C 1	C.Cc1ccc(N)cc1	1:N 0:C 1.13:N 14:C 1
1015	705	0.89	O=c1c(O)c(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O	3:C 7:O 1	O	3:C 20:O 1
124	122	0.89	CCCC[N+](CCCC)(CCCC)CCCC	C.C.C.C	1:C 0:C 1.9:C 10:C 1.14:C 15:C 1.19:C 20:C 1
488	394	0.88	Nc1ncnc2c1ncn2C1OC(CO)C(O)C1O	C1CCCC1	5:N 3:C 1
258	220	0.88	CCCN(CC)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2	C.CC	1:C 0:C 1.6:C 7:C 1	CCO.O.C	3:C 2:O 1.3:C 4:O 2.8:C 10:C 1
970	315	0.88	CC	C.C=Cc1c(O)ccc2c1OC1COc3cc(OC)c(OC)cc3C1C2=O	1:C 2:C 1.1:C 3:C 1.1:C 28:O 1	C.C.COc1cc2c(cc1OC)C1C(=O)c3ccc(O)c(C)c3OC1CO2	1:C 0:C 2.1:C 2:C 1.3:C 4:C 1.3:C 28:O 1
273	183	0.88	CC(C)(C)C(O)C(Oc1ccccc1)n1cncn1	Cl	15:C 18:Cl 1	c1ccccc1	15:C 18:C 1
72	69	0.88	O=C(O)Cc1c[nH]c2cccc(Cl)c12	Cl	12:C 13:Cl 1	Cl	2:C 14:Cl 1
633	601	0.88	COc1ccc2[nH]cc(CCNC(C)=O)c2c1			O	11:C 17:O 1
73	72	0.88	O=C(O)Cc1c[nH]c2cccc(Cl)c12	Cl	6:C 11:Cl 1	Cl	12:C 13:Cl 1
740	576	0.88	O=C1NCN(c2ccccc2)C12CCN(CCCCc1ccc(F)cc1)CC2	O	18:C 19:O 2	Fc1ccccc1	18:C 26:C 1
181	164	0.88	CC(C)(C)C(O)C(=Cc1ccc(Cl)cc1)n1cncn1			Cl	12:C 13:Cl 1
903	423	0.88	COCCc1ccc(OCC(O)CNC(C)C)cc1			C1CC1	17:C 18:C 1
832	377	0.87	NCCc1c[nH]c2ccccc12	CC=O	3:N 1:C 1
65	64	0.87	CCC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O	ccc(O)cc	13:C 14:C 12.13:C 18:C 12	c[nH]c1ccccc1	6:C 4:C 12.6:C 25:C 12
71	58	0.87	OCCc1c[nH]c2ccccc12			O	8:C 9:O 2
498	454	0.87	NC(=O)C1OC(n2cnc3c(N)ncnc32)C(O)C1O	CC.NCCc1ccc(CCC(=O)O)cc1	2:N 1:C 1.16:C 17:N 1	C1CC1	3:N 2:C 1
840	358	0.87	CN(C)c1nc(N)c(C(=O)N=C(N)N)nc1Cl	C.C.C	1:C 0:C 1.3:C 4:C 1.3:C 5:C 1
76	74	0.87	O=C(O)Cc1c[nH]c2c(Cl)cccc12	Cl	2:C 14:Cl 1	Cl	7:C 11:Cl 1
865	680	0.87	CCn1c(=O)c2c(ncn2C)n(C)c1=O	C	1:C 0:C 3	CCC(C)=O	5:C 4:C 1
446	126	0.87	CC1CCCC2C1C(=O)CC1(C)C2CCC1(O)C(=O)CO	CCC(C)=O	1:C 2:C 1.7:C 6:C 2	C=CC(C)=O	1:C 2:C 1.7:C 6:C 2
455	447	0.87	NC(C(=O)NC1C(=O)N2C(C(=O)O)=CCSC12)c1ccccc1	Cl	15:C 19:Cl 1	C	1:C 0:C 1
491	472	0.87	NC(Cc1ccc(Cl)cc1)C(=O)O	C	1:O 0:C 1
394	387	0.87	Nc1ncnc2c1ncn2C1OCCC1O	CO.O	1:C 0:C 1.2:C 17:O 1	COP(=O)(O)O	1:C 0:C 1.2:C 17:O 1
668	540	0.86	NC(Cc1ccc(O)c(O)c1)C(=O)O	C	1:C 0:C 1
402	399	0.86	Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)O)cc3)nc2n(C)c1=O	CC.CC	2:C 1:C 1.9:C 10:C 1
236	144	0.86	COP(N)(=S)Oc1ccccc1C(=O)OC(C)C			CCC	3:N 1:C 1
568	463	0.86	Err:Nc1ncnc2ncnc12	CCCCCCCC(C)O	10:N 6:C 1	C1CCCC1	5:N 3:C 1
858	577	0.86	O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12			O	13:C 17:O 1
929	858	0.86	O=c1c(-c2ccccc2)coc2ccccc12			O.O	2:C 18:O 1.11:C 17:O 1
767	765	0.86	CN1CCc2cc(O)c(O)cc2C(c2ccccc2)C1	C=C	2:C 1:C 1	C.C	20:O 21:C 1.18:O 19:C 1
458	443	0.86	CN(C)CCC(c1ccccc1)c1ccccn1	Cl	9:C 12:Cl 1	Br	9:C 12:Br 1
855	641	0.86	NC(=O)C1=C(O)CC2CC3Cc4cccc(O)c4C(=O)C3=C(O)C2(O)C1=O	C.CNC.O	1:C 0:C 1.26:C 28:O 1.14:C 23:N 1	CCC.CNC	9:C 30:N 1.3:C 1:C 1
631	348	0.85	CC(N)(Cc1ccc(O)cc1)C(=O)O	C	12:O 13:C 1
939	934	0.85	Cc1cc(O)c(C)c(O)c1C(=O)Oc1cc(C)c(C(=O)O)c(O)c1C	O.C	23:O 24:C 1.5:C 6:O 2	C.C	23:O 24:C 1.25:O 26:C 1
617	460	0.85	Clc1cccc(Cl)c1NC1=NCCN1	I	9:C 13:I 1
532	3	0.85	Cn1c(=O)[nH]c2ncn(C)c2c1=O			C	12:N 13:C 1
801	562	0.85	CC(C)(C)c1ccc(C(O)CCCN2CCC(C(O)(c3ccccc3)c3ccccc3)CC2)cc1			O.O	34:C 35:O 2.34:C 36:O 1
829	825	0.85	COc1ccccc1N1CCN(CCCNc2cc(=O)n(C)c(=O)n2C)CC1	C	1:C 0:C 1
70	48	0.85	O=C(O)CCc1c[nH]c2ccccc12			O	8:C 9:O 2
176	129	0.85	Clc1ccc(C2(Cn3cncn3)OCCO2)c(Cl)c1	CCC	3:C 2:C 1
1023	1005	0.85	COc1c(OC2OC(CO)C(O)C(O)C2O)cc2occc(=O)c2c1O	COc1cccc(O)c1OC	11:C 4:C 1	CC1OCC(O)C(O)C1O.COc1ccccc1	21:C 22:C 1.6:O 5:C 1
263	258	0.84	CN(C)SN(C)C(=O)Oc1cccc2c1OC(C)(C)C2	CCCCO.O	5:C 4:O 1.5:C 6:O 2	CCC.CCC	3:C 2:C 1.5:C 6:C 1
213	184	0.84	CCC(=NOCC=CCl)C1=C(O)CCCC1=O	C1CCOCC1	12:C 16:C 1	CCSC(C)C	12:C 13:C 1
674	493	0.84	CCOC(=O)Cc1ccccc1	CCCCC.C1COCCN1	6:C 7:C 1.6:C 11:C 1.16:C 17:N 1	CCN(CC)CCO.CCCC	13:C 14:C 1.13:C 17:C 1.8:C 7:O 1
952	676	0.84	CC12CCCC1C1CCC3CC(O)CCC3(C)C1CC2	O	13:C 14:O 2	CC=O.O	18:C 19:O 2.3:C 1:C 1
24	22	0.84	CC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O			C.C	1:C 0:C 1.1:C 2:C 1
77	58	0.84	O=C(O)Cc1c[nH]c2ccccc12	Cl	12:C 13:Cl 1
484	448	0.84	C1=Cc2ccccc2Cc2ccccc21	CCCN(C)C	6:C 5:C 2	CN1CCCCC1	5:C 4:C 2
978	977	0.83	COc1ccc(-c2cc(=O)c3c(OC)c(OC)c(OC)cc3o2)cc1	CO	7:C 8:O 1	CO	9:C 25:O 1
842	400	0.83	COC(=O)C1=CCCN(C)C1			C#C	2:C 1:C 1
786	70	0.83	O=C(O)CCc1c[nH]c2ccccc12	N	8:C 12:N 1
30	28	0.83	CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O	O	1:C 20:O 1	CS	2:C 1:S 1
653	635	0.83	NCCc1c[nH]c2ccc(O)cc12	C	1:C 0:C 1	C	1:O 0:C 1
993	990	0.83	Cc1cc(=O)c2c(O)cccc2o1	CC=C(C)CO	4:C 3:C 1.5:C 17:O 1	CC=C(C)C.O	4:C 3:C 1.5:C 17:O 1
399	389	0.83	Cn1c(=O)c2nc(-c3ccc(S(=O)(=O)O)cc3)[nH]c2n(C)c1=O			C=C.C	2:C 1:C 1.20:N 21:C 1
521	487	0.83	CNCCCN1c2ccccc2CCc2ccccc21			C.Cl	1:N 2:C 1.18:C 21:Cl 1
594	446	0.83	CC12CCC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO	O	22:C 24:O 1	O	22:C 23:O 2
377	34	0.82	CCc1c[nH]c2ccccc12	N	8:C 9:N 1	N	8:C 9:N 3
1022	921	0.82	COc1ccc(-c2coc3cc(O)c(OC)cc3c2=O)cc1	CO.O.O	6:C 10:O 1.2:C 1:O 1.18:C 22:O 1	O	16:C 17:O 1
74	69	0.82	O=C(O)Cc1c[nH]c2c(Cl)cccc12	Cl	7:C 11:Cl 1	Cl	12:C 13:Cl 1
931	923	0.82	CC(=O)OC1CCC2(C)C(CCC3C2CCC2(C)C3CC3OC4(CCC(C)CO4)C(C)C32)C1	O	23:C 24:O 2
1017	438	0.82	CC(=O)C1CCC2C3CCC4=CC(=O)CCC4(C)C3C(O)CC12C	CC=O	23:O 24:C 1	O	17:C 18:O 1
58	55	0.82	O=C(O)Cc1c[nH]c2ccccc12			O	5:C 6:O 1
475	468	0.82	CC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12	C1=CCC=CC1.N	16:C 17:C 1.16:C 23:N 1	CC(=O)O.CCC(N)C(=O)O	4:C 3:O 1.20:C 21:C 1
169	148	0.82	CCC(C#N)(Cn1cncn1)c1ccccc1	Clc1ccccc1	8:C 9:C 1	CC.Cl	2:C 1:C 1.16:C 19:Cl 1
708	603	0.82	CCCN(CC)C1CCc2c(O)cccc2C1	c1ccccc1	5:C 6:C 1	C	5:C 6:C 1
185	176	0.82	CC1COC(Cn2cncn2)(c2ccccc2Cl)O1	Oc1ccc(Cl)cc1	14:C 18:O 1	CC.Cl	2:C 1:C 1.16:C 20:Cl 1
680	605	0.81	Err:Cn1c(=O)c2ncnc2n(C)c1=O	CCCC(C)=O.C	6:C 5:C 1.14:N 15:C 1	CCC	3:C 1:C 1
29	28	0.81	CCC(NC(=O)COc1cc(Cl)c(Cl)cc1Cl)C(=O)O	O.O	14:C 15:O 2.14:C 16:O 1	CS	2:C 1:S 1
958	705	0.81	O=c1c(O)c(-c2ccccc2)oc2cc(O)cc(O)c12	C.C.C	21:O 22:C 1.1:O 0:C 1.19:O 20:C 1	O.O	2:C 21:O 1.3:C 20:O 1
37	36	0.81	COc1cccc2[nH]ccc12			C.O	1:C 0:C 1.1:C 2:O 2
894	760	0.81	CC(C)NCC(O)c1cccc(O)c1	O	9:C 13:O 1	C.O	1:C 3:C 1.9:C 14:O 1
284	248	0.81	COC(=O)Nc1cccc(OC(=O)Nc2ccccc2)c1	C	1:C 0:C 1	C	1:C 0:C 1
468	447	0.80	CC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12	CC(=O)O.CCC(N)C(=O)O	4:C 3:O 1.20:C 21:C 1	c1ccccc1.N	16:C 17:C 1.16:C 23:N 1
67	66	0.80	CC(NC(=O)CCCc1c[nH]c2ccccc12)C(=O)O	c1ccccc1	6:C 3:C 1
270	151	0.80	CCCC(=O)OC1=C(c2ccccc2)C(=O)OC1	C.C.C.CCCC.C.C	1:C 0:C 1.3:C 4:C 1.6:C 7:C 1.11:C 12:C 1.11:C 15:C 1.23:C 25:C 1.23:C 26:C 1	C.C.Cl.Cl.CCCCC	13:C 17:Cl 1.15:C 16:Cl 1.21:C 22:C 1.21:C 26:C 1.2:C 3:C 1.2:C 4:C 1
280	258	0.80	CNC(=O)Oc1cccc2c1OC(C)(C)C2			CCCCN(S)CCCC	10:N 9:S 1
702	351	0.80	CCN(CC)CCNC(=O)c1ccc(N)cc1			CC=O	16:N 17:C 1
671	657	0.80	CN1CCC23c4c5ccc(O)c4OC2C=CCC3(O)C1C5	[nH]c1ccccc1.C1CC1	21:C 22:C 1.26:C 27:N 12.6:C 4:C 12	C=C.O	2:C 1:C 1.15:C 16:O 2
26	25	0.80	CCC(=O)NC(C)(Oc1cc(Cl)c(Cl)cc1Cl)C(=O)O			C.O	6:C 7:C 1.6:C 8:O 1
90	84	0.79	O=C(O)c1ccc(O)c(O)c1	C	1:O 0:C 1
744	367	0.79	O=C(OC1CCCCCC1)C(CO)c1ccccc1	CN.O	2:C 1:N 1.8:C 9:O 1.7:C 9:O 1.6:C 1:N 1	C[N+]C	3:C 1:N 1.6:C 1:N 1
424	396	0.79	CN1C2CCC1CC(OC(c1ccccc1)c1ccccc1)C2			N	22:C 23:N 1
605	356	0.79	Cn1c(=O)c2[nH]cnc2n(C)c1=O	CCC	3:C 1:C 1
357	16	0.79	Cc1cn(C2CCC(CO)O2)c(=O)[nH]c1=O	[N-]=[N+]=N	6:C 11:N 1	O	6:C 11:O 1
1006	987	0.79	COc1ccc(-c2coc3cc(O)ccc3c2=O)cc1	O.O	18:C 21:O 1.19:C 20:O 1
177	175	0.79	Cc1ccc(Cl)cc1	CC(C)(C)C(C)(O)Cn1cncn1	6:C 5:C 1	CC1(C)CCCC1(O)Cn1cncn1	6:C 5:C 1
80	79	0.79	C=C1CC23CC1CCC2C1OC(=O)C(C)C1C3C(=O)O	C=CCO	9:C 10:C 1.13:C 12:C 1	CCCO	9:C 10:C 1.13:C 12:C 1
650	644	0.79	COC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1	O=[NH+][O-]	9:C 10:N 1	O=[NH+][O-].CN(C)Cc1ccccc1	8:C 10:N 1.20:C 21:C 1
97	96	0.79	CNC(C)=O	C	1:C 0:C 1
705	379	0.78	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	O.O	3:C 20:O 1.7:C 19:O 1
64	60	0.78	CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O	c1ccc2[nH]ccc2c1	7:C 6:C 1
44	37	0.78	c1ccc2[nH]ccc2c1	CO	2:C 1:O 1	CO	2:C 1:O 1
986	919	0.78	COc1ccc(-c2cc(=O)c3ccccc3o2)cc1	CO	14:C 19:O 1	CO.O	15:C 19:O 1.13:C 21:O 1
403	394	0.78	CC1OC(n2cnc3c(N)ncnc32)C(O)C1O	CN.O.Cc1ccc(N)cc1	2:C 1:N 1.2:C 3:O 2.13:N 14:C 1	O	0:C 18:O 1
342	292	0.77	CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1	CC.C.C	16:C 17:C 1.19:C 20:C 1.2:C 1:C 1	Cl	19:C 22:Cl 1
193	155	0.77	COC(=O)C(C)N(C(C)=O)c1c(C)cccc1C	CO	17:C 18:O 1	c1ccccc1	17:C 18:C 1
902	695	0.77	Err:CC1CC2C(Cc3cnc4cccc2c34)N(C)C1	C.NC(=O)OCc1ccccc1	16:N 17:C 1.18:C 19:N 1	CC.CS	2:C 1:C 1.19:C 20:S 1
772	442	0.77	CCCNC(=O)NS(=O)(=O)c1ccccc1	C.C	1:C 0:C 1.14:C 15:C 1	Cl	13:C 16:Cl 1
886	569	0.77	CCOC(=O)c1ncn2c1CNC(=O)c1ccccc1-2	CCC.CO	7:C 8:C 1.11:N 10:C 1.16:C 23:O 1	C.F	8:N 9:C 1.14:C 21:F 1
56	55	0.76	O=C(O)Cc1c[nH]c2ccc(O)cc12	C.C	14:O 15:C 1.1:C 0:C 1
823	671	0.76	Err:C1CCN2CCc3ccnc3C2C1	CC.cccc.C=CC(=O)OCC	2:C 1:C 1.2:C 18:C 1.10:C 11:C 12.15:C 14:C 12.16:N 17:C 1	cccc.Cc1ccc(O)c(O)c1.CC1CC1.O	8:C 30:O 1.9:C 10:C 1.20:N 21:C 1.17:C 16:C 1.25:C 28:O 1.3:C 2:C 12.4:C 5:C 12
985	941	0.76	CC1(C)C(=O)C2CC3=C(CCC4(C)C3=CC(=O)OC4c3ccoc3)C(C)(C2=O)C1CC(=O)O	C	7:O 8:C 1	O	26:C 33:O 1
850	544	0.76	O=Cc1ccccc1	C1CCNCC1.OCCO	6:C 3:N 1.11:C 17:O 1.12:C 14:O 1	CCNCC.CO.O	5:C 2:N 1.10:C 15:O 1.11:C 13:O 1
52	50	0.76	O=Cc1c[nH]c2ccccc12	O	9:C 11:O 1
704	434	0.76	N=C(N)NC(=O)c1nc(Cl)c(N)nc1N	c1ccccc1	6:N 3:C 1	Cc1ccccc1	7:N 6:C 1
54	36	0.76	c1ccc2[nH]ccc2c1	CC(=O)O	4:C 3:O 1	CC(=O)O	4:C 3:O 1
768	699	0.76	Cc1ccc2c(c1)N(CCCN(C)C)c1ccccc1S2	F.F.F	20:C 21:F 1.20:C 22:F 1.20:C 23:F 1	CC.O	2:C 1:C 1.2:C 3:O 2
873	652	0.75	O=[SH](=O)c1cccc2cnccc12	CC1CNCCN1	7:S 6:N 1	CNCCN	5:S 4:N 1
999	922	0.75	O=c1c(-c2ccccc2)coc2ccccc12	C=CC(C)(C)O.CC(O)C(C)(C)O.CO	15:C 26:O 1.16:C 21:C 1.6:C 31:O 1.5:C 4:C 1.28:C 29:O 1	C=CC(C)(C)O.CCC(C)(C)O.O.O	5:C 4:C 1.6:C 30:O 1.7:C 8:C 1.14:C 13:O 1.25:C 29:O 1.26:C 28:O 1
196	137	0.75	COCCN(C(=O)CCl)c1c(C)cccc1C	C.C	1:C 0:C 1.10:C 11:C 1
28	22	0.75	CCC(NC(=O)COc1ccc(Cl)cc1Cl)C(=O)O	CS.Cl	2:C 1:S 1.15:C 21:Cl 1	C	1:C 2:C 1
816	590	0.75	O=C(CCCN1CCC(O)(c2ccccc2)CC1)c1ccc(F)cc1	FC(F)F	4:C 6:C 1	Cl	21:C 24:Cl 1
326	239	0.75	CNC(=O)Nc1ccc(Cl)c(Cl)c1	C	1:N 2:C 1	CO	1:N 13:O 1
739	542	0.75	CN1CCc2ccc(O)cc2C(c2ccccc2)C1	C.Cl.O	1:C 0:C 1.17:C 20:O 1.18:C 19:Cl 1	Cl	6:C 19:Cl 1
644	570	0.75	CCOC(=O)C1=C(C)NC(C)=C(C(=O)OC)C1c1ccccc1	O=[NH+][O-].CNCc1ccccc1	21:C 22:N 1.8:C 10:N 1	Cl.Cl	16:C 19:Cl 1.17:C 18:Cl 1
5	4	0.75	COC(=O)CC(=O)OC			C.C	1:C 0:C 1.9:C 10:C 1
1012	897	0.75	O=C1C=Cc2ccccc2C1=O	CCCO.CCCC(C)C	5:C 1:C 1.4:C 3:O 1.18:C 15:C 1.11:C 12:C 1	CCC(C)(C)O	5:C 4:C 1.6:C 17:O 1
87	17	0.74	O=C(O)C=Cc1ccccc1			O	2:C 11:O 1
991	990	0.74	Cc1cc(=O)c2c(O)cc(O)cc2o1	CC=C(C)C.C	4:C 3:C 1.17:O 18:C 1	CC=C(C)C	4:C 3:C 1
533	356	0.74	Cn1c(=O)c2[nH]cnc2n(C)c1=O	C1CCCC1	11:C 12:C 1
40	39	0.74	COc1ccc2[nH]ccc2c1			c1ccccc1	6:C 3:C 1
467	447	0.74	CCC(=O)NC1C(=O)N2C(C(=O)O)=C(C)CSC12	CC(=O)O.CON.csc(n)N	4:C 3:O 1.20:C 21:N 2.24:C 25:C 12.24:C 29:N 12	ccccc.N	16:C 23:N 1.17:C 18:C 12.17:C 22:C 12
925	42	0.74	CCNc1ncnc2nc[nH]c12	ccco	2:C 1:C 12.2:C 14:O 12	ccccc	3:C 2:C 12.3:C 4:C 12
864	685	0.74	CCCN1CCC(n2c(=O)[nH]c3ccccc32)CC1	O=c1nc2ccccc2[nH]1.Cl	10:C 9:N 1.23:C 29:Cl 1	Fc1ccc(Cc2ccc(F)cc2)cc1	16:C 17:C 1
14	9	0.74	O	CC(O)C(O)C(O)CO	5:O 4:C 1	OC1CC(O)C(O)C(O)C1O	6:O 5:C 1
942	941	0.74	CC1(C)CC2CCCC(C)(C2=O)C1CC(=O)O	CC(=O)O.CCC1(C)CCC(=O)OC1c1ccoc1.C	30:O 31:C 1.23:C 22:C 1.7:C 8:C 2.4:C 3:O 1	CCC1(C)C=CC(=O)OC1c1ccoc1.O.O	10:C 11:C 1.26:C 15:C 1.26:C 33:O 1.29:C 30:O 2
992	984	0.73	O=c1ccc2ccccc2o1	C=C(C)C(O)CO	6:C 5:O 1.16:C 17:O 1	CC(C)=CCO.O	5:C 4:O 1.15:C 16:O 1
920	855	0.73	CC1CCCCC1	C=CC(=O)c1c(O)c2c(c(CC=C(C)C)c1O)OC(C)(CCC=C(C)C)C=C2.CC(C)O.C=C(C)C(=O)O.O	24:C 25:C 1.23:C 22:O 1.31:C 32:O 1.16:C 15:C 1.18:C 19:C 1.33:C 34:O 1.33:C 14:C 1	ccccO.O.CN(C)C1C(O)=C(C(N)=O)C(=O)C(O)(CO)C1CO	2:C 3:C 12.7:C 6:C 12.8:C 9:O 2.10:C 11:C 2.27:C 26:C 1
172	157	0.73	Clc1cccc(Cl)c1	CCCCC(O)Cn1cncn1	11:C 4:C 1	BrC1COC(Cn2cncn2)C1	2:C 8:C 1
75	74	0.73	O=C(O)Cc1c[nH]c2ccc(Cl)cc12	C	1:C 0:C 1	Cl	9:C 10:Cl 1
433	355	0.73	O=[SH](=O)c1cccc2c(Cl)cccc12	C1CNCCNC1	8:S 11:N 1	NCCCCN	4:S 3:N 1
516	36	0.73	CCOc1cccc2[nH]ccc12	CNC(C)C.O	5:C 4:C 1.5:C 17:O 1	O	1:C 2:O 2
921	577	0.73	O=c1c(-c2ccc(O)cc2)coc2cc(O)ccc12	C.O.CO	14:C 19:O 1.16:C 17:O 1.1:O 0:C 1	O	13:C 17:O 1
822	514	0.73	O=C(O)c1c[nH]c2ccccc12	CN1C2CCCC1CC2	9:O 7:C 1	CCN1CCCCC1	8:O 7:C 1
1014	127	0.72	COc1cc(C=CC=O)ccc1O	O	11:C 13:O 1	COc1cc(C=CC(C)=O)ccc1O	7:C 9:C 1
247	245	0.72	CNC(=O)NS(=O)(=O)c1ccccc1C(=O)O	Cc(n)cc(C)n.C1COC1	6:C 5:N 12.6:C 7:N 12.23:O 24:C 1	COc(n)nc(C)n.C	3:C 2:N 12.3:C 21:N 12.19:O 20:C 1
269	192	0.72	Cc1cc(C)nc(Nc2ccccc2)n1			CC	2:C 1:C 3
685	513	0.72	NCCCCc1ccc(F)cc1	CCC(CC)n1c(=O)[nH]c2ccccc21.Fc1ccccc1	13:N 12:C 1.13:N 32:C 1.17:C 25:C 1	C=CC(CC)n1c(=O)[nH]c2ccccc21.O	13:N 12:C 1.13:N 26:C 1.17:C 18:O 2
60	59	0.72	CC(NC(=O)Cc1c[nH]c2ccccc12)C(=O)O			c1c[nH]cn1	12:C 13:C 1
697	510	0.72	N=C(N)NC(=N)Nc1ccccc1			Cl	2:C 13:Cl 1
601	600	0.71	COc1ccc2[nH]cc(CCNC(C)=O)c2c1	O	11:C 17:O 1	I	14:C 15:I 1
519	377	0.71	NCCc1c[nH]c2ccccc12	NC=O	5:C 6:C 1
587	533	0.71	Cn1c(=O)c2[nH]cnc2n(C)c1=O	C.c1ccoc1	7:C 8:C 1.1:C 0:C 1	C1CCCC1	11:C 12:C 1
765	542	0.71	CN1CCc2ccc(O)cc2C(c2ccccc2)C1	C.CO	6:C 20:O 1.18:O 19:C 1	Cl	6:C 19:Cl 1
818	708	0.71	CCCN(CC)C1CCc2ccccc2C1	C.F.O	5:C 6:C 1.13:C 18:O 1.16:C 17:F 1	c1ccccc1.O	5:C 6:C 1.20:C 21:O 1
849	3	0.71	Cn1c(=O)c2c(ncn2C)n(C)c1=O	C=Cc1cccc(Cl)c1	2:C 3:C 1
514	52	0.71	O=C(O)c1c[nH]c2ccccc12	CCN1CCCCC1	8:O 7:C 1
954	909	0.71	O=C1CC2CCC3CCCCC3C2O1	C.C.O.C	1:C 0:C 1.5:C 6:C 1.9:C 10:O 2.11:C 12:C 1	C.C.C.C	6:C 7:C 1.1:C 0:C 1.1:C 2:C 1.11:C 12:C 1
758	727	0.71	CNC(=O)c1cc([SH](=O)=O)ccc1OC	CCN(C)CC.C	6:C 5:C 1.18:S 21:C 1	CCN1CCCC1.N	7:C 6:C 1.19:S 22:N 1
758	750	0.71	CNC(=O)c1cc([SH](=O)=O)ccc1OC	CCN(C)CC.C	6:C 5:C 1.18:S 21:C 1	CCN1CCCC1.N	7:C 6:C 1.19:S 22:N 1
592	367	0.71	O=C(Cc1ccccc1)OC1CCCCCC1	CN.O	2:C 1:N 1.5:C 1:N 1.12:C 19:O 1	C[N+]C.CO	3:C 1:N 1.6:C 1:N 1.13:C 14:C 1
201	172	0.71	CCCC(Cn1cncn1)c1ccc(Cl)cc1Cl			C.O	1:C 0:C 1.4:C 19:O 1
881	546	0.70	CCNC(C)Cc1ccccc1	C.I	1:C 2:C 1.10:C 13:I 1	C	1:C 0:C 3
41	38	0.70	c1ccc2[nH]ccc2c1	O=[NH+][O-]	8:C 9:N 1	N	8:C 9:N 1
349	56	0.70	COc1ccc2[nH]ccc2c1	CCNC	8:C 9:C 1.13:C 12:C 1	C.CC(=O)O	2:C 3:C 1.1:C 0:C 1
366	64	0.70	CC(=O)NC(Cc1c[nH]c2ccccc12)C(=O)O	Cc1cc(C(F)(F)F)cc(C(F)(F)F)c1	17:O 18:C 1	c1ccc2[nH]ccc2c1	15:C 16:C 1
387	354	0.70	OC1CCOC1n1cnc2cncnc21	COP(=O)(O)O.N	1:C 0:C 1.2:C 17:O 1.9:C 10:N 1	O=[N+]([O-])c1ccc(CS)cc1.N.CO.O	21:C 22:C 1.20:C 25:O 1.12:C 13:N 1.8:C 7:S 1
1002	964	0.70	Cc1cc(O)cc2c1C(=O)Oc1cc(O)c(C(=O)O)c(C)c1O2	Cl.Cl.C.C	4:C 9:Cl 1.6:C 7:Cl 1.16:C 17:C 1.25:O 26:C 1	CCCC.O.CCCC.C	17:C 18:O 2.17:C 19:C 1.27:O 28:C 1.4:C 3:C 1
868	864	0.70	CCn1c(=O)[nH]c2ccccc21	Cl.Cl	5:C 13:Cl 1.6:C 12:Cl 1	CN1CCC(n2c(=O)[nH]c3cc(Cl)ccc32)CC1	11:C 12:C 1
808	691	0.70	O=C1NC(=O)c2ccccc21	O=C1CCCC(=O)N1	8:N 9:C 1	O=C(O)CCCC(=O)O	8:N 9:C 1
947	922	0.69	O=c1ccoc2ccccc12	CC(C)C(C)O.COc1ccc(OC)c(OC)c1	5:C 4:C 1.6:C 28:O 1.21:C 20:C 1.12:C 13:C 1	C=CC(C)(C)O.CCC(C)(C)O.Oc1ccccc1O	5:C 4:C 1.6:C 30:O 1.7:C 8:C 1.14:C 13:O 1.18:C 22:C 1
833	434	0.69	N=C(N)NC(=O)c1nc(Cl)cnc1N	C1CCCNCC1	7:C 4:N 1	Cc1ccccc1.N	17:C 21:N 1.7:N 6:C 1
948	657	0.69	CN1CCC2CC1Cc1ccc(O)cc12	C=C(OC)C(C)=O.O.C	4:C 5:C 1.10:C 9:C 1.17:C 19:O 1.20:O 21:C 1	C=C.CCC(=O)CO.O	2:C 1:C 1.6:C 14:C 1.19:C 18:C 1.19:C 22:O 1.12:C 13:O 1
804	548	0.69	CCN(C)CCc1ccc(O)c(O)c1	COc1ccccc1OC.C.C	3:C 4:C 1.22:O 23:C 1.24:O 25:C 1	C.CC	1:C 0:C 1.4:C 5:C 1
256	225	0.69	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2)n1	OCCCl	16:C 17:O 1	Cl	16:C 17:Cl 1
1026	910	0.69	COc1ccc(C)cc1O	COc1ccc2c(c1)OCCC2=O	11:C 10:C 2	COc1cc(O)c(C(C)=O)c(OC)c1	9:C 8:C 2
586	16	0.69	CC1OC(n2ccc(=O)[nH]c2=O)CC1O	F.O	3:C 15:O 1.7:C 13:F 1	C.O	8:C 9:O 1.1:C 0:C 1
707	620	0.69	CCNCC(=O)Nc1ccccc1C	C.C	1:C 0:C 1.4:C 5:C 1	CC.C	2:N 3:C 1.10:C 11:C 1
429	380	0.69	N=C(N)c1ccccc1			N	2:C 9:N 1
264	247	0.69	O=C(Nc1ncccn1)NS(=O)(=O)c1ccccc1C(=O)O	CO.C.CNS(C)(=O)=O.CO	2:C 1:O 1.4:C 31:O 1.17:C 25:C 1.23:O 24:C 1	C.C.C1COC1	1:C 0:C 1.3:C 4:C 1.23:O 24:C 1
423	393	0.69	CCc1ccc(OCC(O)CNC(C)C)cc1	OCC1CC1	15:C 16:O 1	O.N	15:C 16:O 2.15:C 17:N 1
602	452	0.69	NS(=O)(=O)c1ccccc1Cl	NCN[SH](=O)=O	4:C 9:S 1.5:C 6:N 1	NC=N[SH](=O)=O	4:C 9:S 1.5:C 6:N 1
1005	978	0.68	COc1ccc(-c2cc(=O)c3c(O)c(OC)c(O)cc3o2)cc1	CC1OC(OCC2OCC(O)C(O)C2O)C(O)C(O)C1O	13:O 12:C 1	CO.C.C	7:C 8:O 1.20:O 21:C 1.24:O 25:C 1
198	133	0.68	CCSC=O	C1CCCNCC1	3:C 5:N 1	CCNC1CCCCC1	9:C 2:N 1
714	572	0.68	O=C1Nc2ccccc2C1=Cc1ccc(O)cc1	C.CO.CO	4:C 21:O 1.17:C 19:O 1.1:O 0:C 1	I.Br.Br	5:C 6:I 1.11:C 17:Br 1.13:C 15:Br 1
715	698	0.68	CCCN1CCCC2CC=CCC21	cnc(n)N	10:C 13:C 12.9:C 17:N 12	cn[nH]	10:C 13:C 12.9:C 15:N 12
577	379	0.68	O=c1ccoc2cc(O)cc(O)c12	Oc1ccccc1	6:C 5:C 1	Oc1ccccc1	6:C 5:C 1
540	348	0.68	NC(Cc1ccc(O)cc1)C(=O)O	O	3:C 12:O 1	C	1:C 0:C 1
608	539	0.68	c1ccc2[nH]ccc2c1	CC(=O)Nc1ccccc1.Br	5:C 4:C 1.6:C 7:C 1.13:C 18:Br 1	CCCCCCN(CCCCCC)C(C)=O.Fc1ccccc1	24:C 25:C 1.16:C 15:C 1
749	618	0.68	CCN1CCCC1CNC(=O)c1c(O)cccc1OC	Cl.Cl	15:C 19:Cl 1.13:C 20:Cl 1	I	15:C 18:I 1
990	932	0.68	CC(C)=CCc1c(O)cc2occc(=O)c2c1O	C	12:C 13:C 1	cc(O)c(cCC=C(C)C)OC	13:C 14:C 12.23:C 22:C 12
548	525	0.67	CCCNCCc1ccc(O)c(O)c1	CCC	3:N 4:C 1	C.Oc1ccccc1	3:C 4:C 1.1:C 0:C 1
445	56	0.67	Err:COc1ccc2nc(C)c(CC(=O)O)c2c1	Cc1ccc(Cl)cc1	13:N 14:C 1
51	50	0.66	Cc1c[nH]c2ccccc12	O	9:C 10:O 1	O	9:C 10:O 2
66	60	0.66	CCc1c[nH]c2ccccc12	CC(=O)NC(C)C(=O)O	9:C 8:C 1	CC(N)C(=O)O.O	6:C 5:N 1.6:C 7:O 2
584	578	0.66	O=Cc1cc2c(cn1)[nH]c1ccccc12	CN	2:C 1:N 1	CO	2:C 1:O 1
657	15	0.66	c1ccc(C2CCCCC2)cc1	C=CCN(CC)CC.O.O.O.O	6:C 5:C 1.8:C 21:C 1.11:C 23:O 1.12:C 13:O 1.14:C 13:O 1.15:C 16:O 2.19:C 20:C 1.19:C 22:O 1	CCNCC=CCOCCC(N)=O	6:C 7:C 1.24:C 9:N 1.22:C 11:C 1.21:C 15:C 1.20:C 19:N 1.3:C 19:N 1
255	245	0.66	COc1nc(C)nc(NC(=O)NS(C)(=O)=O)n1	ccscC(=O)OC	11:C 12:C 12.11:C 15:C 12	cccccC(=O)OC	11:C 12:C 12.11:C 16:C 12
435	126	0.66	CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO	C.O.F	15:C 27:F 1.16:C 26:O 1.1:C 0:C 1	O	22:C 23:O 2
994	933	0.66	O=c1cc(-c2ccc(O)cc2)oc2cc(O)cc(O)c12	C.COc1ccc(-c2cc(=O)c3c(O)cc(O)cc3o2)cc1	1:O 0:C 1.16:C 17:C 1	O.O	3:C 8:O 1.5:C 6:O 1
409	126	0.66	CC12C=CC(=O)C=C1CCC1C2CCC2(C)C1CCC2(O)C(=O)CO	C.O.Cl	15:C 27:Cl 1.16:C 26:O 1.1:C 0:C 1	O	22:C 23:O 2
821	449	0.66	CCN1c2ccccc2Sc2ccccc21	CN1CCCCC1.CS	7:C 6:C 1.20:C 23:S 1	CN(C)C.Cl	4:C 3:C 1.17:C 20:Cl 1
32	31	0.66	O=C1Cc2ccccc2N1			CC	2:N 1:C 1
238	138	0.65	CON=C(C=O)c1ccccc1COc1ccccc1C	CO	19:C 21:O 1	C.CN	1:C 0:C 1.20:C 22:N 1
581	416	0.65	CCC=C1c2ccccc2Sc2ccccc21	OCCN1CCNCC1.FC(F)F	9:C 10:N 1.21:C 26:C 1	CNC.Cl	3:C 1:N 1.16:C 20:Cl 1
641	15	0.65	CC1=C(C)CCCC1	CC(C)C1C(O)=C(C(N)=O)C(=O)C(O)(CO)C1C.cc.O.O.CNC	14:C 15:O 2.16:C 17:C 2.6:C 5:C 1.12:C 11:C 12.12:C 29:O 1.9:C 10:C 12.9:C 30:N 1	CC(=O)Nc1ccccc1.CCNC.CCO	20:C 19:N 1.24:C 9:N 1.6:C 4:C 1.6:C 7:C 1.11:C 10:C 1.11:C 12:C 2.15:C 14:O 1.15:C 16:C 1
733	548	0.65	CCCNCCc1ccc(O)c(O)c1	CCCCCC=CCCCCCCCC.O	15:C 14:C 1.17:C 18:O 2	CCC	3:N 4:C 1
922	678	0.65	Oc1ccccc1	CC1(C)C=Cc2c(c3c(c4c(=O)ccoc24)OC(C)(C)CC3)O1.O	22:C 18:C 1.26:C 28:O 1	ccc(O)cOCc1oc2ccccc2c1C.CCNCC1CC1	11:C 12:C 12.9:C 20:N 1.8:C 7:C 1.17:C 18:C 1.17:C 25:C 1.16:C 15:C 12
730	611	0.65	c1ccc2c(c1)OCC(C1=NCCN1)O2	CO	2:C 1:O 1
975	867	0.65	CC1CCCC2C1CCC1(C)CCCC21	C=CC(C)=O.O	1:C 2:C 1.7:C 6:C 2.14:C 15:O 2	CC.O.CCC(C)=O	16:C 15:C 1.10:C 11:C 2.3:C 4:O 2.2:C 1:C 2
190	189	0.65	CCOC(=O)CC(SP(OC)OC)C(=O)OCC	S	13:P 14:S 2	O	13:P 14:O 2
834	484	0.65	C=CCCN(C)C	c1ccc(CCc2ccccc2)cc1	6:C 7:C 1.6:C 20:C 1	C(=Cc1ccccc1)c1ccccc1	6:C 7:C 1.6:C 20:C 1
779	678	0.65	C1=NCCc2ccccc21	cc(=Nc1c(C)cc(C)cc1C)n(C)c=O.CO.CO	12:C 11:C 12.15:C 28:O 1.16:C 26:O 1.21:N 22:C 12	oc1ccccc1.Cc1ccc(O)c(O)c1.CC1CC1.O	9:C 10:C 1.8:C 30:O 1.6:C 4:C 12.26:C 27:O 12.25:C 28:O 1.17:C 16:C 1.20:N 21:C 1
57	42	0.64	CNc1ncnc2nc[nH]c12	C=C(C)C	3:C 2:C 1	c1ccccc1	6:C 3:C 1
522	16	0.64	O=c1ncccn1C1CCC(CO)O1	N	6:C 7:N 1	C.O.O	6:C 11:O 1.1:C 0:C 1.15:C 16:O 2
101	99	0.64	NC(=O)c1ccccc1	CC	2:N 1:C 1
969	910	0.64	COc1cc(O)c(C(C)=O)c(OC)c1			COc1ccc(C)cc1O	8:C 9:C 2
283	269	0.64	Cc1ccnc(Nc2ccccc2)n1	C1CC1	3:C 4:C 1	C	3:C 4:C 1
1025	910	0.64	COc1cc(O)ccc1CC=Cc1ccccc1	CO	5:C 17:O 1	C.O.O.CO.O	4:C 23:O 1.6:C 7:O 2.13:C 17:O 1.14:C 16:O 1.1:O 0:C 1
38	18	0.64	c1ccc2[nH]ccc2c1	N	8:C 9:N 1
68	54	0.64	Err:CC(=O)Oc1cnc2ccccc12	CC(=O)O	6:N 13:O 1
976	127	0.64	COc1cc(C=CC(C)=O)ccc1O	COc1cc(C=CCO)ccc1O	8:C 7:C 2	COc1cc(C=CC=O)ccc1O	9:C 10:C 1
867	438	0.64	CC12CCCC1C1CCC3=CC(=O)CCC3(C)C1CC2	CC.O	2:C 1:C 2.3:C 4:O 2	O=CCO.O	14:C 15:C 1.22:C 24:O 1
699	449	0.64	CN(C)CCCN1c2ccccc2Sc2ccccc21	CCC=O	4:C 2:C 1	Cl	17:C 20:Cl 1
48	34	0.63	CCc1c[nH]c2ccccc12	O.O=CO	8:C 9:O 2.8:C 10:C 1	N	8:C 9:N 3
245	225	0.63	COc1nc(C)nc(NC(=O)NS(=O)(=O)c2ccccc2)n1	COC=O	16:C 17:C 1	Cl	16:C 17:Cl 1
215	183	0.63	CC(C)(C)CC(Oc1ccccc1)n1cncn1	O.Cl	4:C 5:O 2.16:C 19:Cl 1	c1ccccc1.O	4:C 24:O 1.15:C 18:C 1
45	43	0.63	c1ccc2[nH]ccc2c1	C	1:C 0:C 1	C#N	8:C 9:C 1
347	222	0.63	CNC(=O)ON=C(C)CSC	C.C.C	1:C 0:C 1.1:C 2:C 1.1:C 3:C 1	C	8:C 9:C 1
53	49	0.63	O=C(O)c1ccc2[nH]ccc2c1
230	158	0.63	CCCCc1c(C)nc(NCC)nc1O			CN(C)[SH](=O)=O	14:O 15:S 1
50	49	0.63	c1ccc2[nH]ccc2c1	C=O	6:C 9:C 1	O=CO	2:C 9:C 1
946	315	0.63	Oc1ccc2c(c1)OCCC2	COc1c(CC=O)ccc2c1C=CC(C)(C)O2.C.C.O	13:C 11:C 1.18:C 19:C 1.18:C 20:C 1.17:C 26:O 1	C=C(C)C1Cc2c(ccc(C=O)c2O)O1.C.CO	12:C 10:C 1.15:C 26:O 1.21:C 22:O 1.24:O 25:C 1
747	616	0.63	CCN1CCC(Cc2ccccc2)CC1	C.OCc1ccc(O)cc1	1:C 0:C 1.1:C 16:C 1	OCc1ccc(O)cc1	1:C 2:C 1
432	55	0.63	Oc1ccc2[nH]ccc2c1	CN1CCCCC1	7:C 4:C 1	CC(=O)O	7:C 8:C 1
785	774	0.63	Cc1ccc(S(=O)(=O)NC(C)C(=O)CCl)cc1	CCCN	12:C 13:C 1	c1ccccc1	12:C 13:C 1
322	222	0.63	CNC(=O)ON=CC(C)SC	C	1:C 2:C 1	C	1:C 0:C 1
971	462	0.63	CC12CCCC1C1CC=C3CCCCC3C1CC2	CC=O.C.CC(=O)O.O	3:C 1:C 1.3:C 26:O 1.4:C 26:O 1.12:C 22:O 1.15:C 16:C 1	COC(C)=O.O.O.C.O.C.O	16:C 17:O 2.20:C 21:C 1.23:C 24:O 2.26:C 27:C 1.7:C 28:O 1.5:C 4:C 1.5:C 6:O 2
518	449	0.63	CCCN1c2ccccc2Sc2ccccc21	CCNCC.O	5:C 2:N 1.7:C 8:O 2	CNC.Cl	3:C 1:N 1.17:C 20:Cl 1
937	545	0.63	COc1cc2c(cc1OC)C(C)NCC2			CCC1CCC2c3cc(OC)c(OC)cc3CCN2C1	16:C 15:C 1
418	409	0.62	CC12C=CC(=O)C=C1CCC1C2C(O)CC2(C)C(C(=O)CO)CCC12	CCCC(O)O	5:C 4:O 1.24:C 29:O 1	C.O.Cl	1:C 0:C 1.20:C 25:O 1.15:C 27:Cl 1
966	779	0.62	COc1ccccc1OC	cc1[n+](c)CCc2cc(OC)c(OC)cc2-1	5:C 6:C 12.18:C 17:C 12	CCn1ccc(=Nc2c(C)cc(C)cc2C)n(C)c1=O	18:C 19:C 1.13:C 12:C 1
295	239	0.62	CON(C)C(=O)Nc1ccccc1	Br	8:C 11:Br 1	Cl.Cl	8:C 12:Cl 1.9:C 11:Cl 1
389	3	0.62	Cn1c(=O)c2c(ncn2C)n(C)c1=O	C=C.O=S(=O)(O)c1ccccc1	9:C 10:C 1.2:C 1:C 1
718	379	0.62	O=c1cc(-c2ccccc2)oc2ccccc12	CO.N	2:C 1:O 1.18:C 19:N 1	O.O.O	2:C 19:O 1.13:C 17:O 1.11:C 18:O 1
272	223	0.62	Cc1nn(-c2ccc(Cl)cc2)c(=O)n1C(F)F	Cl.CS(N)(=O)=O	6:C 12:N 1.9:C 10:Cl 1	CCOC(=O)C(C)Cl.F	7:C 6:C 1.10:C 14:F 1
55	48	0.62	O=CCc1c[nH]c2ccccc12	O.O	5:C 6:O 1.9:C 11:O 1	O=CO	8:C 10:C 1
438	126	0.62	CC1CCCC2C1CCC1(C)C(C(=O)CO)CCC21	CCC(C)=O.O	1:C 2:C 1.7:C 6:C 2.22:C 24:O 1	C=CC(C)=O.O.O	1:C 2:C 1.7:C 6:C 2.22:C 23:O 2.14:C 25:O 1
972	21	0.61	CCCCCCCCCCCCCCCC(=O)O	O.O.O	11:C 12:O 1.5:C 13:O 1.4:C 14:O 1	CC	2:C 1:C 1
790	772	0.61	Cc1ccc(S(=O)(=O)NC(N)=O)cc1	C1CCCNCC1	13:N 14:N 1	CCCC	4:N 3:C 1
806	511	0.61	CN1C2CCC1CC(OCc1ccccc1)C2	O.Cl.Cl	10:C 11:O 2.14:C 19:Cl 1.16:C 18:Cl 1	Clc1ccccc1	10:C 17:C 1
69	58	0.61	O=C(O)Cc1c[nH]c2ccccc12	Cl.Cl	2:C 14:Cl 1.12:C 13:Cl 1
353	2	0.61	Nc1ccccc1C(=O)O	c1ccccc1	6:N 3:C 1
229	101	0.61	CCNC(=O)c1ccccc1	CC.C	2:N 3:C 1.11:C 12:C 1
600	349	0.61	COc1ccc2[nH]ccc2c1	CCNC(C)=O.I	6:C 5:C 1.14:C 15:I 1	CCNC	8:C 9:C 1.13:C 12:C 1
188	15	0.61	Cc1ccccc1C	COC(=O)COCN(N)C(=O)N(C(=O)OC)c1ccc(OC(F)(F)F)cc1.Cl	8:C 35:Cl 1.12:C 13:N 2.12:C 4:C 1.5:C 4:C 1	CC(=O)Nc1ccccc1.CCNC.CCO	20:C 19:N 1.24:C 9:N 1.6:C 4:C 1.6:C 7:C 1.11:C 10:C 1.11:C 12:C 2.15:C 14:O 1.15:C 16:C 1
924	919	0.61	COc1cc(O)c2c(=O)ccoc2c1	cc(OC)c(c)OC	9:C 10:C 12.14:C 13:C 12	COc1ccccc1	8:C 5:C 1
442	390	0.61	NC(=O)NS(=O)(=O)c1ccccc1	CCC.Cl	3:N 2:C 1.13:C 16:Cl 1	CC=O.C1CCCCC1	15:N 16:C 1.3:C 1:C 1
561	486	0.61	CCOC(=O)C(C)(C)Oc1ccccc1	C.O=Cc1ccc(Cl)cc1	1:C 2:C 1.13:C 16:C 1	Cl	12:C 15:Cl 1
760	621	0.61	CC(C)NCC(O)c1cccc(O)c1	C.O	1:C 3:C 1.9:C 14:O 1	CC.O	2:C 1:C 1.7:C 11:O 1
727	618	0.61	CCN1CCCC1CNC(=O)c1ccccc1OC	N[SH](=O)=O	13:C 19:S 1	O.I	15:C 18:I 1.16:C 17:O 1
742	430	0.61	COc1ccccc1O	C1CCCC1.O=C1CCCN1	5:C 14:C 1.8:O 9:C 1	CCC.C.CC1CNC(=O)N1	3:C 2:C 1.7:C 13:C 1.11:O 12:C 1
570	421	0.61	COC(=O)C1=C(C)NC(C)=CC1c1ccccc1	C.Cl.Cl.COC=O	1:C 0:C 1.10:C 20:C 1.16:C 19:Cl 1.17:C 18:Cl 1	FC(F)F.O=[NH+][O-]	14:C 18:N 1.9:C 10:C 1
909	81	0.60	CC12CCCCC1CCC1OC(=O)CC12	C.C.C	1:C 0:C 1.1:C 2:C 1.11:C 12:C 1	C.C.CCC.C.O.O	5:C 4:C 1.1:C 0:C 2.3:C 4:C 1.17:C 18:O 2.17:C 19:O 1.9:C 10:C 1.13:C 12:C 1.13:C 14:C 1
883	539	0.60	Err:CCCCNCCc1cnc2ccccc12	O.CCCc1ccccc1.CO	3:C 4:O 2.11:C 26:O 1.15:N 16:C 1.25:C 24:C 1	CC.CCCCCC.O.Fc1ccccc1	2:C 1:C 1.6:N 7:C 1.13:C 14:O 2.24:C 25:C 1
622	348	0.60	NC(Cc1ccc(O)cc1)C(=O)O	I	3:C 12:I 1	C	1:C 0:C 1
486	450	0.60	CCOC(=O)COc1ccc(Cl)cc1	C.C	5:C 6:C 1.5:C 7:C 1	CNC	3:C 1:N 1
682	382	0.60	CCCCC(=O)NCCO	CCCC=CCCCCCCCC	13:C 12:C 1	CCC=CCC=CCC=CCCCCC.O	15:C 14:C 2.23:C 24:O 2
567	390	0.60	CCc1ccc(S(=O)(=O)NC(=O)NC2CCCCC2)cc1	COc1ccc(Cl)cc1C(N)=O	11:C 10:N 1	O	1:C 2:O 2
961	243	0.60	Oc1cccc(O)c1	O=Cc1ccccc1C=O.O	8:C 6:C 1.12:C 16:O 1.13:C 14:C 1	C.COc1ccc(Br)c(C)c1C=O.C.CO.C	4:C 21:O 1.6:C 7:C 1.1:C 0:C 1.19:O 20:C 1.23:O 24:C 1
797	603	0.60	CCCN(C)CCC	COc1cc(C)c(C)cc1OC	7:C 8:C 1.7:C 15:C 1	CCc1ccc(O)cc1C	7:C 8:C 1.7:C 16:C 1
495	15	0.60	Nc1ccccc1	CC1CCC2(OC1Cco)OC(C(C)C(=O)c1ccc[nH]1)C(C)CC2C.O=CO.CN	25:N 24:C 12.27:C 37:O 12.30:C 35:N 1.31:C 32:C 1	CC=CCOCCC(=O)Nc1ccccc1.CC	9:N 8:C 1.9:N 10:C 1.22:C 11:C 1.21:C 15:C 1.20:C 19:N 1.6:C 4:C 1.6:C 7:C 1
496	79	0.60	CC1CC2CCC1O2	C.O=CO.O=CO	1:C 12:C 1.6:C 7:C 1.6:C 8:C 1	C=C1CC2(CC(=O)O)CCCC1C2.C=O.O	13:C 20:C 1.12:C 23:O 1.9:C 8:C 1.15:C 16:C 1.22:O 20:C 1
914	855	0.60	CC1CCC2C3C=CC(=O)CC3=CC(=O)C2C1	C.C.C.OCCCc1ccoc1.C.O	12:C 14:C 1.17:C 16:C 1.17:C 25:O 1.18:C 19:C 1.22:C 24:O 1.1:C 0:C 1.1:C 2:C 1.7:C 8:C 1	ccccO.NC=O.O.CNC.O.O.O	2:C 3:C 12.7:C 6:C 12.11:C 30:O 1.12:C 29:O 1.16:C 19:C 1.15:C 22:O 1.14:C 23:N 1.26:C 28:O 1
472	412	0.60	O=C(O)CCc1ccc(Cl)cc1	N	7:C 11:N 1	CN	6:C 11:C 1
596	15	0.60	CC1=C(C)CCCC1	CC1OC(O)CC(N)C1O.O=C1C=CC(=O)c2ccccc21.O.O.CC=O.O	8:C 7:O 1.10:C 30:C 1.10:C 33:O 1.27:C 16:C 12.27:C 28:O 1.14:C 15:C 12.14:C 29:O 1	CC(=O)Nc1ccccc1.CCNC.CCO	20:C 19:N 1.24:C 9:N 1.6:C 4:C 1.6:C 7:C 1.11:C 10:C 1.11:C 12:C 2.15:C 14:O 1.15:C 16:C 1
763	708	0.59	CCCNC1CCc2ccccc2C1	CCc1ccccc1O.O	9:C 8:O 1.10:C 23:O 1	CCc1ccccc1.O	3:N 4:C 1.20:C 21:O 1
980	671	0.59	Err:C1CCc2[nH]cccc2C1	CC.C=C(C)C.O.N	2:C 1:C 2.3:C 4:C 1.12:C 13:O 2.8:C 7:C 1.8:C 17:N 1	[nH]c1ccccc1.Cc1ccc(O)c(O)c1.CC1CC1.O	6:C 4:C 12.8:C 30:O 1.9:C 10:C 1.20:N 21:C 1.17:C 16:C 1.25:C 28:O 1.26:C 27:N 12
688	625	0.59	CCn1cc(C(=O)O)c(=O)c2ccccc21	OCO	10:C 13:O 1.9:C 15:O 1	F.CC1CNCCN1.F	11:C 13:F 1.10:C 14:N 1.9:C 21:F 1
335	292	0.59	CC(C)(C)N(NC(=O)c1ccccc1)C(=O)c1ccccc1	C.C.C.CO	3:C 4:C 1.1:C 0:C 1.22:C 25:O 1.23:C 24:C 1	Cl	19:C 22:Cl 1
811	654	0.59	COc1ccccc1N1CCN(CCN(C(=O)C2CCCCC2)c2ccccn2)CC1			F	28:C 31:F 1
796	552	0.59	CN(C(=O)Cc1ccccc1)C1CCCCC1N1CCCC1	CCCO	5:C 6:C 1.5:C 9:O 1	Cl.Cl	19:C 23:Cl 1.20:C 22:Cl 1
360	90	0.59	COc1cc(C(=O)O)ccc1O	CCCCCCCCN(CC)CC.C.CO	18:C 26:O 1.24:O 25:C 1.13:O 12:C 1
157	135	0.59	Clc1ccccc1	Cl.BrC1COC(Cn2cncn2)C1	2:C 8:C 1.3:C 7:Cl 1	CC(C(O)Cn1cncn1)C1CC1	12:C 5:C 1
457	424	0.59	OC(c1ccccc1)c1ccccc1	C.Cl.CCC1CCCN1C	1:C 0:C 1.11:C 14:Cl 1.15:O 16:C 1	CN1C2CCCC1CC2	9:O 7:C 1
753	671	0.59	c1cc2c([nH]1)C1CC3CCCCC3CN1CC2	COC=O.O.cccc	4:C 2:C 1.24:C 23:C 12.19:C 20:C 12.17:C 18:O 1	Cc1ccc(O)c(O)c1.CC1CC1.O	8:C 30:O 1.9:C 10:C 1.20:N 21:C 1.17:C 16:C 1.25:C 28:O 1
974	127	0.59	CC=Cc1ccccc1	OCO.CC(=O)O	5:C 10:O 1.6:C 8:O 1.11:C 12:C 2	CO.O.COc1cc(C=CC(C)=O)ccc1O.O	2:C 1:O 1.25:C 26:O 1.7:C 8:O 2.7:C 9:C 1
736	620	0.59	CC(=O)Nc1c(C)cccc1C	COc1ccccc1OCC(O)CN1CCNCC1	11:C 12:N 1	CCNCC	5:C 2:N 1
752	671	0.59	c1ccc2[nH]ccc2c1	CCn1cnc2ccccc2c1=O	6:C 7:C 1.11:C 10:C 1	CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)CO4	6:C 7:C 1.26:C 25:C 1
205	136	0.58	FC(F)(F)c1cccc(Oc2ccccn2)c1	O=CNc1ccc(F)cc1	11:C 12:C 1	O=CNc1ccc(F)cc1F	8:C 13:C 1
609	15	0.58	c1ccc2c(c1)CCCN2	O=[SH](=O)NCCN1CC=C(c2c[nH]c3cc(F)ccc23)CC1	6:N 29:S 1.8:C 10:N 1	c1ccccc1.CCNCC=CCO.O	15:C 14:O 1.17:C 18:O 2.19:N 3:C 1.22:C 11:C 1.24:C 9:N 1.6:C 4:C 1.6:C 7:C 1
116	97	0.58	CCNC(C)=O	CC	2:N 3:C 1
597	578	0.58	c1ccc2c(c1)[nH]c1cnccc12	C	1:C 0:C 1	COC=O	4:C 2:C 1
956	374	0.58	CCCOC	O=C(O)C(O)CO.OCC(O)C(O)C(O)CO.O.O	11:C 12:C 1.11:C 18:O 1.2:C 3:C 1.1:C 22:O 1.0:C 23:O 1	CC1(C)OCC(OCC(O)CO)O1.CNC	5:C 4:C 1.5:C 6:C 1.17:C 18:N 1
545	422	0.58	CC1CCN2CCc3ccccc3C2C1	CC.COc1cc2c(cc1OC)CNCC2.CO.CO	16:C 17:C 1.2:C 1:C 1.10:C 31:O 1.9:C 33:O 1	C.C.C.CCc1ccccc1.O	1:C 0:C 1.1:C 2:C 1.1:C 3:C 1.4:C 26:O 1.18:C 17:C 1.9:C 10:C 1
344	320	0.58	Cc1ccc(Cl)nc1	N#CN=C1NCCS1	7:C 8:N 1	CNC(C)=NC#N	7:C 5:N 1
932	917	0.58	O=c1c2cc(O)c(O)cc2oc2cc(O)cc(O)c12	CC=C(C)C.CC=C(C)C.C	4:C 3:C 1.14:C 15:C 1.26:O 27:C 1	OCC1OCC(O)C(O)C1O	12:C 18:C 1
483	462	0.58	CC(=O)C1(O)CCC2CCCCC21C	C=C(Cl)C1=CC(=O)C2CC2C1C.CC=O	19:C 17:C 1.7:C 8:C 1.25:O 26:C 1	CC(=O)O.CCC1=CC(=O)CCC1C.O	4:C 3:O 1.23:C 24:O 2.22:C 20:C 1.11:C 12:C 1
973	596	0.58	O=C1c2ccccc2C(=O)c2c(O)ccc(O)c21	CC(=O)NCCc1ccc(O)cc1.O=CO.O=CO.O.O	12:C 10:C 1.34:C 35:O 1.20:C 32:O 1.21:C 29:C 1.22:C 26:C 1	CC(=O)C(C)(O)CCOC1CC(N)C(O)C(C)O1	12:C 11:C 1.13:C 8:C 1
536	530	0.58	CCOC(c1ccccc1)c1ccccc1	c1ccc(CCCN2CCNCC2)cc1.F.F	15:C 12:N 1.22:C 25:F 1.29:C 32:F 1	CNC	3:C 1:N 1
988	960	0.58	Oc1ccc(C=Cc2cc(O)cc(O)c2)cc1			CC=O.CC=O.CC=O	16:O 17:C 1.20:O 21:C 1.3:O 1:C 1
621	616	0.58	CCC(O)c1ccc(O)cc1	C.O.CC(C)N	1:C 0:C 1.2:C 13:N 1.8:C 10:O 1	c1ccc(CC2CCNCC2)cc1	1:C 11:N 1
941	930	0.58	CC1CCCC(C)(C)C1	CC(=O)O.CC1(O)CCCC2(C)C1=CC(=O)OC2c1ccoc1.O.O	3:C 4:C 1.8:C 10:C 1.31:C 32:O 2.28:C 27:C 1.29:C 30:O 2	CC(=O)O.CC(O)C1(C)CCCC2(C)C(c3ccoc3)OC(=O)C3OC312.CC(=O)O	29:C 28:C 1.7:C 9:C 1.6:C 35:O 1.4:C 3:O 1
434	358	0.58	NC(=O)c1nc(Cl)c(N)nc1N	N=CNCc1ccccc1	10:N 8:C 1	C.C.NCN	1:N 0:C 1.1:N 2:C 1.13:N 14:C 2
695	638	0.58	c1cc2c3c(c[nH]c3c1)CCC2	CCCNCC(C)CSC	7:C 6:C 1.16:C 3:N 1	CCC(CO)NC(=O)C(C)CNC	10:C 9:C 2.19:C 20:N 1
311	276	0.58	CNC(=O)Oc1cc(C)cc(C)c1	C.C	1:C 0:C 1.1:C 2:C 1	C	5:C 6:C 1
876	751	0.58	Cc1cc(C(O)CNC(C)C)ccc1O	Cc1ccccc1.O.N	2:C 3:C 1.19:C 20:O 2.19:C 21:N 1	C.O	1:C 3:C 1.13:C 14:O 1
756	414	0.58	COc1ccccc1N1CCNCC1			CCCCNC(=O)c1ccc2ccccc2c1	11:N 12:C 1
957	418	0.57	OC1CC2(CCCC2)CC2CCCCC12	C.CC.CO.C.C.O.O.O.O	1:C 0:C 2.2:C 3:C 1.23:C 24:O 1.21:C 22:O 2.9:C 8:O 1.9:C 25:O 1.12:C 13:C 1.12:C 14:C 1.17:C 18:O 1.6:C 7:C 1.5:C 4:C 1	CCCC(O)O.CC(C)=O.C.C.O=CCO	5:C 4:O 1.22:C 23:C 1.24:C 25:C 1.24:C 29:O 1.11:C 12:C 2.17:C 18:C 1.16:C 15:C 2
271	270	0.57	Cc1ccccc1C	CCOC(=O)OCC1(NC=O)CCC(OC)CC1.C	7:C 6:C 2.7:C 16:C 1.10:C 11:C 1	C.C.CC(C)(C)CC(=O)OCC1(OC=O)CCCC1	9:C 10:C 2.9:C 17:C 1.3:C 4:C 1.1:C 0:C 1
930	914	0.57	CCC	CC(=O)OCCC(OC(C)=O)C1(C)CCC(O)C2(C)C1CCC1(C)C(c3ccoc3)OC(=O)C3OC312	30:C 29:C 1.30:C 4:C 1	CC1(C=CC=O)C=C(O)C(=O)C2(C)C1CCC1(C)C(c3ccoc3)CC3OC312	1:C 3:C 1.1:C 23:C 1
859	688	0.57	CCn1ccc(=O)c(C(=O)O)c1	ccc(n)Cc1ccccc1	7:C 8:C 12.19:C 18:N 12	cc1c(c)OCO1	7:C 8:C 12.12:C 11:C 12
463	394	0.57	Cn1cnc2c(N)ncnc21	CCCC	3:C 2:C 1.3:C 4:C 1	OCC(O)C(O)CO	4:C 3:C 1.4:C 15:O 1
748	709	0.57	Err:Cc1ncnc(=O)c1CCN1CCCCC1	Fc1ccc(Cc2ccc(F)cc2)cc1.ccs	8:C 9:C 2.28:N 29:C 12.32:C 31:S 12	O=Cc1ccc(F)cc1.cccc	8:C 11:C 1.22:N 23:C 12.27:C 26:C 12
582	45	0.57	Cc1cccc2cc[nH]c12	C.ccnc.cccc	7:C 6:C 12.2:C 3:C 12.1:C 0:C 1.17:C 16:C 12.12:C 13:C 12
652	355	0.57	CCNS(=O)(=O)c1ccccc1	CN.ccnc	2:C 1:N 1.12:C 13:C 12.17:C 16:C 12	CCN.ccccCl	1:C 0:C 1.11:C 16:C 12.12:C 13:C 12
246	204	0.57	CNC(=O)C=C(C)OP(=O)(OC)OC			C.CC.Cl	7:C 17:Cl 1.2:N 3:C 1.1:C 0:C 1
1008	716	0.57	CNCc1ccccc1			C#C.C	2:C 1:C 1.3:N 4:C 1
628	544	0.57	CCNCc1ccc(O)c(OC)c1	CCCCCC(C)C.O	8:C 7:C 1.9:C 10:O 2	CC.O	2:N 3:C 1.5:C 6:O 2
679	671	0.57	Err:c1ccc2nccc2c1	C.O=C1C=C(c2ccc(Cl)cc2Cl)C(=O)N1	1:N 0:C 1.3:C 10:C 1	CC1(O)C2Cc3ccc(O)c4c3C1(CCN2CC1CC1)CO4	26:C 25:C 1.6:C 7:C 1
917	596	0.56	Oc1cccc(O)c1	O=cc1cc(O)c(O)cc1o.OCC1OCC(O)C(O)C1O	9:C 8:O 12.12:C 18:C 1.14:C 15:C 12	CC1OCCC(N)C1O.O=C1c(cO)c(cO)C(=O)c2ccccc21.CC=O	12:C 27:C 12.10:C 30:C 1.13:C 14:C 12.7:O 5:C 1
351	1	0.56	CCNC(=O)c1ccc(N)cc1	CCNCC.CC=O	5:C 2:N 1.16:N 17:C 1	O.O	10:C 11:O 2.10:C 12:O 1
405	393	0.56	CC(C)NCC(O)COc1ccccc1	C=CC	3:C 2:C 1	CC(N)=O	11:C 14:C 1
473	414	0.56	CCN1CCN(c2ccccc2)CC1	COc1cccc(C(N)=O)c1.Cl	11:C 10:N 1.22:C 25:Cl 1	CO.CCNC(=O)c1ccc2ccccc2c1	13:C 14:C 1.2:C 1:O 1
508	229	0.56	O=Cc1ccccc1	CCC(=O)N1CCNCC1	10:C 7:N 1	CCNCC.C	5:C 2:N 1.11:C 12:C 1
165	157	0.56	c1ccc(CCn2cncn2)cc1	OCc1ccccc1Cl.F	17:C 20:F 1.7:C 6:C 1.7:C 21:O 1	Cl.Cl.CC(Br)CO	3:C 7:Cl 1.5:C 6:Cl 1.8:C 9:C 1.8:C 12:O 1
431	414	0.56	CCN1CCN(c2ccccc2OC)CC1	O=C1CC2(CCCC2)CC(=O)N1	15:C 16:N 1	CCNC(=O)c1ccc2ccccc2c1	13:C 14:C 1
490	384	0.56	Oc1ccccc1O	CCC(NC(C)=O)c1cccc(OC)c(=O)c1.CO.C.C	7:C 6:C 1.12:C 13:C 1.11:C 23:O 1.27:O 28:C 1.25:O 26:C 1	CC1c2ccccc2CCN1C	9:C 8:C 1.10:C 17:C 1
421	15	0.56	c1ccccc1	COC(=O)C1=C(C)NC(C)=C([N+](=O)[O-])C1.FC(F)F	4:C 3:C 1.9:C 10:C 1	O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54	3:C 19:N 1.4:C 6:C 1
835	544	0.56	O=Cc1ccc(O)cc1	C.O=C1CCCN1	8:C 10:N 1.1:O 0:C 1	CCNCC.CO	5:C 2:N 1.11:C 13:O 1
598	596	0.56	Oc1ccccc1	CN1CCc2cc3c(cc2C1COC=O)OCO3.CO.C	12:C 11:C 1.16:C 21:O 1.17:C 18:C 1.23:O 24:C 1	CC1OCCC(N)C1O.O=C1c(cO)c(cO)C(=O)c2ccccc21.CC=O.O	10:C 30:C 1.10:C 33:O 1.13:C 14:C 12.12:C 27:C 12.7:O 5:C 1
885	349	0.56	c1ccc2[nH]ccc2c1	CCN(C)CCc1ccccc1C	12:C 13:C 1.11:C 10:C 1	CO.CCNC	2:C 1:O 1.8:C 9:C 1.13:C 12:C 1
546	7	0.56	CNC(C)Cc1ccccc1	C#C	2:C 1:C 1	O	2:C 9:O 1
603	523	0.56	Oc1ccc2c(c1)CCCC2	CCCNCCC	7:C 3:N 1	C.C.CCNCC1CC1	1:C 0:C 1.2:C 14:N 1.10:C 11:C 1.10:C 12:C 1
872	735	0.56	CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O	Nc1ccc(O)cc1	7:C 9:N 1	O	7:C 9:O 1
872	746	0.56	CC(C=CC=C(C)C=CC1=C(C)CCCC1(C)C)=CC=O	Nc1ccc(O)cc1	7:C 9:N 1	O	7:C 9:O 1
43	18	0.56	c1ccc2[nH]ccc2c1	C#N	8:C 9:C 1
997	712	0.56	CCC(=O)c1ccc(O)cc1O	COc1ccccc1	1:C 2:C 1	Oc1ccccc1.O	6:C 5:C 1.11:C 18:O 1
675	596	0.56	OC1CCCc2ccccc21	COc1cccc(OC)c1OC.COC=O.OCO	12:C 4:C 1.15:C 29:O 1.16:C 27:O 1.20:C 21:C 1.25:C 23:C 1	CC1OCCC(N)C1O.O=Cc1ccccc1C=O.O.O.CC=O.O	27:C 28:O 1.16:C 17:C 1.15:C 25:C 1.14:C 29:O 1.10:C 30:C 1.10:C 33:O 1.7:O 5:C 1
451	46	0.56	Err:c1ccc2oc[nH]c2c1	Cl.O	5:C 6:Cl 1.8:C 9:O 2
795	678	0.56	c1ccccc1	Cc1scc(C(N)=O)c1NC(=O)CN1CCN(C)CC1	9:C 8:N 1.14:C 15:N 1	oc1cCC2(O)C3Cc4ccc(O)c5c4C2(CCN3CC2CC2)C1O5	3:C 27:O 12.4:C 6:C 12
500	15	0.56	c1ccccc1	CC(=O)OC1CSc2ccccc2N(CCN(C)C)C1=O.CO	6:C 5:C 1.9:C 12:O 1	O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54	3:C 19:N 1.4:C 6:C 1
559	15	0.55	c1ccc2c(c1)CCN2	C.CCNC.C.CNC(=O)O	6:C 4:N 1.7:N 8:C 1.1:C 0:C 1.1:C 2:C 1.12:C 15:O 1	cccc.CCNCC=CCOCCC=O	3:C 2:C 12.19:N 17:C 1.6:C 7:C 1.4:C 5:C 12.24:C 9:N 1.22:C 11:C 1.21:C 15:C 1
148	135	0.55	CCC(Cn1cncn1)c1ccc(Cl)cc1	CC.C#N	2:C 1:C 1.4:C 5:C 1	C1CC1.O	1:C 2:C 1.5:C 19:O 1
427	202	0.55	Cc1ccc([N+](=O)[O-])cc1[N+](=O)[O-]	C1CN1.O.N	3:C 2:N 1.15:C 16:O 2.15:C 17:N 1	CCC(N)CC.C	9:C 10:C 1.6:C 5:N 1
984	924	0.55	Err:COc1cc2occcc2cc1O	C=C(C)C.O	3:C 2:C 1.11:C 12:O 2	cc(ccO)OC.O.C	17:O 18:C 1.15:C 16:O 2.5:C 4:C 12.6:C 7:C 12
155	31	0.55	c1ccccc1	C.C.COC(=O)C(C)NC(=O)Cc1ccccc1	1:C 0:C 1.5:C 6:C 1.7:C 8:N 1	CCNC(C)=O	3:C 2:N 1.8:C 9:C 1
611	505	0.55	c1ccc2c(c1)OCCO2	C1=NCCN1	8:C 9:C 1	CNCCOc1c(OC)cccc1OC	13:C 12:C 1
180	175	0.55	CC1(C)CCCC1(O)Cn1cncn1	Cc1ccc(Cl)cc1	5:C 6:C 2	Cc1ccc(Cl)cc1	5:C 6:C 1
910	729	0.55	O=C(C=Cc1ccccc1)c1ccc(O)cc1O	C.O.CO.C.O	1:O 0:C 1.4:C 23:O 1.21:O 22:C 1.13:C 17:O 1.14:C 16:O 1	CC(=O)c1c(O)c(C)c(O)c(C)c1O.C=CC(C)(C)O	7:C 8:C 1.14:C 13:O 1.5:C 4:C 1
354	15	0.55	c1ccccc1	CSc1nc(N)nc2c1ncn2C1OC(CO)C(O)C1O.O=[NH+][O-]	2:C 27:N 1.5:C 6:C 1	O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54	3:C 19:N 1.4:C 6:C 1
200	177	0.55	CC(C)(C)C(O)CCc1ccc(Cl)cc1	c1ncnn1	5:C 14:N 1	Cn1cncn1	4:C 14:C 1
39	37	0.55	COc1ccc2[nH]ccc2c1	c1ccccc1	6:C 3:C 1
298	239	0.55	CNC(=O)Nc1cccc(Cl)c1	C.C	1:C 0:C 1.11:N 13:C 1	Cl.CO	8:C 12:Cl 1.1:N 13:O 1
303	299	0.55	CN(C)C(=O)Nc1ccccc1			Oc1ccc(Cl)cc1	9:C 12:O 1
173	129	0.55	Clc1cccc(Cl)c1	C=CCOCCn1ccnc1	11:C 4:C 1	c1ncn(CC2OCCO2)n1	2:C 8:C 1
759	590	0.55	CCCc1ccccc1	C1CCNCC1.C1CCCCC1.O	6:C 15:C 1.6:C 21:O 1.8:C 9:N 1	O.F.CN1CCC(O)(c2ccc(Cl)cc2)CC1	7:C 10:F 1.2:C 3:O 2.0:C 11:C 1
949	943	0.55	CC1(C)CCCC2(C)CCCCC12	C=CC(C)(O)CC.C.O	7:C 8:C 2.6:C 5:C 1.10:C 20:O 1	C.O	1:C 0:C 2.3:C 14:O 1.4:C 14:O 1
281	15	0.55	c1ccccc1	C.NC(=O)c1cc(Br)nn1-c1ncccc1Cl.CNC=O.Cl	1:C 0:C 1.3:C 27:Cl 1.5:C 23:C 1.6:C 7:N 1	O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54	3:C 19:N 1.4:C 6:C 1
638	609	0.55	c1ccc2[nH]ccc2c1	CCC(CO)NC(=O)C1C=CC(C)N(C)C1	11:C 10:C 1.17:C 18:C 1	O=S1(=O)N(CCN2CC=CCC2)c2cccc3c2N1CCC3.F	24:C 28:F 1.19:C 16:C 1
968	437	0.55	Oc1ccc2c(c1)OCCC2	C.COc1cccc(O)c1	10:C 11:C 1.18:C 17:O 1.1:O 0:C 1	Oc1ccccc1O.O.O	6:C 5:C 1.7:C 18:O 1.10:C 17:O 1
305	193	0.54	COC(=O)C(C)N(C=O)c1c(C)cccc1C	c1ccoc1	15:C 17:C 1	COC	15:C 17:C 1
805	782	0.54	N#CC(=Cc1ccc(O)cc1)C(N)=S	O	3:C 13:O 1	CC(C)C.CC(C)C	4:C 1:C 1.15:C 18:C 1
315	15	0.54	Cc1ccccc1	C=C(C)CO.COc1cc2c(cc1OC)C(C=O)C(O)CO2	6:C 28:O 1.23:C 22:O 1.9:C 10:C 1.4:C 3:C 1	CCN1CCC2C(=CCOC3CC(=O)NCC32)C1	3:C 19:N 1.6:C 7:C 1.6:C 24:C 1.6:C 20:C 1
944	446	0.54	O=C1C=CCC2CCCCC12	C.C.C.C.CCc1ccoc1.O	1:C 0:C 1.6:C 7:C 1.6:C 8:C 1.12:C 13:C 1.14:C 15:C 1.14:C 22:O 1	C.CC1(CC=O)CCCC1(O)C(=O)CO	1:C 0:C 1.24:C 22:C 1.10:C 11:C 1
35	18	0.54	c1ccc2[nH]ccc2c1	Cl	2:C 9:Cl 1
647	284	0.54	NC(=O)Oc1ccccc1	C.C.C[N+](C)C	1:N 0:C 1.1:N 2:C 1.10:C 12:N 1	CCOC(N)=O.c1ccccc1	15:N 16:C 1.6:C 5:N 1
710	695	0.54	c1ccc2ncccc2c1	C=CC1CN2CCC1CC2CO.CO	11:C 10:C 1.18:C 21:O 1	CCC.cccc[nH]c.CSC	3:N 2:C 1.5:C 19:C 1.14:C 17:C 12.13:C 12:C 12.8:C 9:C 12
996	984	0.54	O=c1ccc2ccccc2o1	C=CC(C)(C)O	5:C 4:C 1.15:C 16:O 1	CC(C)=CCO.O	15:C 16:O 1.5:C 4:O 1
891	853	0.54	CCC(C)(C(N)=O)c1ccccc1	C.C.OC1(c2ccc(Cl)cc2)CCNCC1.ccccc	7:C 8:N 1.28:C 29:C 12.28:C 33:C 12.1:N 0:C 1.1:N 2:C 1	CC(C)NC(C)C.ccccn	4:C 3:N 1.13:C 14:C 12.13:C 18:N 12
899	523	0.54	c1ccc2c(c1)CCCC2	CCN(CC)Cc1ccccc1	10:C 9:C 1.10:C 20:C 1	C.C.CCNCC1CC1.O	1:C 0:C 1.2:C 14:N 1.10:C 11:C 1.10:C 12:C 1.7:C 19:O 1
625	15	0.54	c1ccc2ncccc2c1	CC.O.F.CC1CNCCN1.F.O=CO	2:N 1:C 1.4:C 22:C 1.5:C 6:O 2.11:C 13:F 1.10:C 14:N 1.9:C 21:F 1	c1ccccc1.CCNCC=CCO.O	19:N 3:C 1.17:C 18:O 2.15:C 14:O 1.6:C 4:C 1.6:C 7:C 1.24:C 9:N 1.22:C 11:C 1
184	153	0.54	CCON=C(CC)C1=C(O)CCCC1=O	CCl.CCSC(C)C	6:C 7:C 2.12:C 13:C 1	Cc1cc(C)cc(C)c1	10:C 14:C 1
964	678	0.54	Oc1ccccc1	CCCCC.CCCCC(=O)c1cc(OC)cc(O)c1C(=O)O.O=CO	5:C 4:C 1.6:C 30:C 1.9:C 26:O 1.10:C 11:O 1	oc1ccccc1.CCN(CCc1ccc(O)c(O)c1)CC1CC1	6:C 4:C 12.8:C 9:C 1.17:C 16:C 1.17:C 18:C 1.25:C 28:O 1.26:C 27:O 12
926	80	0.54	CC1C=CCCC1	C.O=C(O)CO.CC1C=CC(=O)C(C)(C)C1C.C	1:C 0:C 1.2:C 3:C 1.22:C 23:C 1.19:C 17:C 1.7:C 6:O 1.7:C 8:C 1	C=C1CC(CC(=O)O)CC1CC.C.O=CO.O	9:C 22:O 1.15:C 16:C 1.13:C 14:C 1.13:C 20:C 1.12:C 23:O 1.8:C 7:C 1.8:C 3:C 1
629	15	0.54	c1ccncc1	CCC.CC.c1ccccc1.CCCOC=O.CCSC=O	3:C 2:C 1.4:C 23:C 1.5:C 6:C 1.9:C 10:C 1.16:C 17:C 1	OCC=C1CCC2C(c3ccccc3)CCN2C1.O	15:C 14:O 1.17:C 18:O 2.19:N 3:C 1.20:C 6:C 1.21:C 22:C 1
1009	83	0.53	Err:c1ccc2occcc2c1	O.cccc	6:C 7:O 2.8:C 9:C 12.13:C 12:C 12	O	8:C 9:O 2
371	356	0.53	Err:O=c1[nH]cnc2ncnc12	COCCO.N	10:C 11:N 1.4:N 3:C 1	C.C.O	1:N 0:C 1.6:N 7:C 1.8:C 9:O 2
717	516	0.53	CC(C)NCC(O)COc1ccccc1	cccc	12:C 13:C 12.17:C 16:C 12	cc[nH]	12:C 16:N 12.13:C 14:C 12
717	690	0.53	CC(C)NCC(O)COc1ccccc1	cccc	12:C 13:C 12.17:C 16:C 12	cc[nH]	12:C 16:N 12.13:C 14:C 12
890	627	0.53	CN1CCC(=C2C=CCCc3ccccc32)CC1	O.ccs	13:C 14:O 2.15:C 19:S 12.16:C 17:C 12	CCO.O.cccn.Cl	3:C 2:O 1.3:C 4:O 2.13:C 24:Cl 1.18:C 19:C 12.23:C 22:N 12
703	548	0.53	Oc1ccccc1	CCCN1CCCCC1	9:C 7:C 1	CCCN(CC)CCC.O	9:C 8:C 1.12:C 16:O 1
798	534	0.53	CC12CC=CC=C1CCC1C2CCC2(C)C1CCC2(C)O	cn1c(n)nc2ccccc21.N	30:C 31:N 3.3:C 4:C 12.15:C 14:N 12	C.cno	1:C 0:C 3.12:C 21:C 12.11:C 23:O 12
928	676	0.53	CCC1CCC2C3CCC4CC(O)CCC4(C)C3CCC12C	CCC(=O)OC.O.O	1:C 2:C 1.15:C 18:O 1.27:C 28:O 1	O.O	1:C 2:O 2.18:C 19:O 2
761	554	0.53	COc1cc2ncnc(N)c2cc1OC	Clc1ccccc1	14:N 15:C 1	O=C(C1COc2ccccc2O1)N1CCNCC1	11:C 15:N 1
654	414	0.53	CCN1CCN(c2ccccc2OC)CC1	O=C(Nc1ccccn1)c1ccc(F)cc1	15:C 16:N 1	CCNC(=O)c1ccc2ccccc2c1	13:C 14:C 1
648	362	0.53	NC(CCC(=O)NC(CS)C(=O)NCC(=O)O)C(=O)O	N=O	7:S 8:N 1	CC(=O)c1ccc(N=[N+]=[N-])cc1	9:S 8:C 1
896	381	0.53	c1ccccc1	[nH]c(cc=O)C(=O)O	3:C 13:N 12.4:C 6:C 12	F.cc([nH])C(=O)O	2:C 12:N 12.3:C 7:C 12.5:C 6:F 1
642	422	0.53	c1ccc2c(c1)CCc1ccccc1C2	C.N	1:C 0:C 1.1:C 16:N 1.9:C 16:N 1	CN1CCC(O)(C(C)(C)C)CC1	9:C 8:C 1.22:C 23:C 1
642	555	0.53	c1ccc2c(c1)CCc1ccccc1C2	C.N	1:C 0:C 1.1:C 16:N 1.9:C 16:N 1	CN1CCC(O)(C(C)(C)C)CC1	9:C 8:C 1.22:C 23:C 1
293	15	0.53	O	COCC1=C(Cl)NN(C)C1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1	8:O 7:C 2	C1=C2CN3CCC45c6ccccc6N6CCC(OC1)C(C2CC34)C65	18:O 17:C 2
1018	325	0.53	COc1ccc(C=CC(N)=O)cc1OC	CCC=CC=O.CO	9:N 10:C 1.9:N 14:C 1.17:C 21:O 1	CCOCC.Clc1ccccc1	10:C 20:C 1.14:N 15:C 1.14:N 19:C 1
950	86	0.53	O=C(O)c1ccc(O)cc1	C.O	1:C 0:C 1.5:C 10:O 1	O.O	5:C 6:O 1.3:C 8:O 1
207	162	0.53	COP(=S)(OC)Oc1cc(C)ncn1	CCNCC	5:C 2:N 1	C.C.CCC	14:C 15:C 1.1:C 0:C 1.6:C 7:C 1
569	15	0.53	c1ccccc1	CCOC(=O)c1ncnc1CN(C)C=O.F	12:C 10:C 1.14:C 21:F 1.17:C 18:N 1	O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54	3:C 19:N 1.4:C 6:C 1
916	79	0.53	O=C1CCCO1	CCCCCCCCCCCC(=O)O.O=CO	14:C 10:C 1.14:C 20:C 1	C=C1CC2(CC(=O)O)CCCC1C2.CCCO.C	9:C 8:C 1.9:C 10:C 1.15:C 16:C 1.13:C 12:C 1.13:C 14:C 1
696	18	0.53	c1ccccc1	cccn.cccn	2:C 1:C 12.5:C 6:C 12.10:C 9:N 12.11:C 12:N 12	cc[nH]	3:C 8:N 12.4:C 6:C 12
307	276	0.53	CNC(=O)Oc1cc(C)cc(C)c1	CS	7:C 8:S 1	C	5:C 6:C 1
711	41	0.53	O=[N+]([O-])c1ccccc1	ccc(n)N1CCNCC1	4:C 3:N 12.9:C 0:C 12	cc[nH]	2:C 6:N 12.3:C 4:C 12
615	15	0.53	O=C1Cc2ccccc2N1	C.C.CCN1CCC(C(=O)c2ccc(F)cc2)CC1	1:C 0:C 1.1:C 2:C 1.9:N 10:C 1	cccc.CCN1CCCC(=CCO)C1	3:C 2:C 12.4:C 5:C 12.6:C 7:C 1.6:C 24:C 1.21:C 22:C 1.15:C 14:O 1
329	276	0.52	CNC(=O)Oc1ccccc1C	CC.C	2:C 1:C 1.2:C 3:C 1	C.C	1:C 0:C 1.3:C 4:C 1
539	391	0.52	Cc1ccccc1	CCCCCCN(CCCCCC)C(=O)Ccc1ccccc1[nH].F	24:C 23:N 12.24:C 16:C 12.28:C 31:F 1	Ccc(C(=O)NC(CC)c1ccccc1)c1ccccc1n	15:C 13:C 12.15:C 22:N 12
827	656	0.52	c1ccc(CC2=NCCN2)cc1	C.C.CC(C)C	1:C 0:C 1.5:C 6:C 1.3:C 14:C 1	cccc	3:C 2:C 12.8:C 9:C 12
998	675	0.52	Oc1ccc2c(c1)OCC1CC=CC21	cc(O)c(c)O.O.O	3:C 20:O 1.14:C 17:O 1.12:C 11:C 12.7:C 8:C 12	COc1cccc(OC)c1OC.O.OCO	23:C 24:O 2.12:C 4:C 1.15:C 29:O 1.16:C 27:O 1
853	458	0.52	CN(C)CCC(c1ccccc1)c1ccccn1	C.C.NC=O.C.C	1:C 0:C 1.1:C 2:C 1.22:C 23:C 1.22:C 24:C 1.6:C 19:C 1	Cl	9:C 12:Cl 1
853	459	0.52	CN(C)CCC(c1ccccc1)c1ccccn1	C.C.NC=O.C.C	1:C 0:C 1.1:C 2:C 1.22:C 23:C 1.22:C 24:C 1.6:C 19:C 1	Cl	9:C 12:Cl 1
897	855	0.52	O=C1C=Cc2ccccc2C1	CCC(C)(C)O.O	5:C 4:C 1.6:C 17:O 1.13:C 14:O 2	C.ccccO.CN(C)CC(O)=C(C=O)C(N)=O.O.O.O	11:C 30:O 1.12:C 29:O 1.12:C 17:C 1.13:C 14:C 1.26:C 28:O 1.1:C 0:C 1.2:C 3:C 12.7:C 6:C 12
882	536	0.52	CCOC(c1ccc(F)cc1)c1ccc(F)cc1	Cc1cnc[nH]1	0:C 1:C 1	c1ccc(CCCN2CCNCC2)cc1	15:C 12:N 1
151	15	0.52	c1ccccc1	CCC(C)(C)C(=O)OC1=CC(=O)OC12CCCCC2.Cl.Cl	10:C 9:C 1.13:C 17:Cl 1.15:C 16:Cl 1	O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54	3:C 19:N 1.4:C 6:C 1
466	211	0.52	CCOC(=O)Nc1ccccc1	CC[N+](C)(C)C.Cl	6:C 5:C 3.16:C 18:Cl 1	C	1:C 2:C 1
1013	896	0.52	O=C(O)c1ccc2ccccc2n1	O.O	11:C 13:O 1.3:C 14:O 1	O	6:C 7:O 2
1007	604	0.52	COc1ccc(C)cc1	COc1ccc2c(c1)OCCC2=O.O	11:C 10:C 1.16:C 18:O 1	CCC.O.C.O.CCOc1ccc(OCC(=O)O)cc1	8:C 9:O 2.8:C 10:C 1.3:C 2:C 1.11:C 12:O 1.14:C 15:C 1
544	473	0.52	CCNC(=O)c1cccc(OC)c1	CC.O	2:N 3:C 1.10:C 15:O 1	Clc1ccc(N2CCNCC2)cc1	12:C 13:N 1
461	17	0.52	O=C(O)C=Cc1ccc(O)cc1	CCc1ccccc1.O	17:C 19:O 1.8:O 7:C 1
119	83	0.52	O=c1ccc2ccccc2o1	C.N	8:C 12:N 1.1:C 0:C 1
612	19	0.52	O=C(O)Cc1ccccc1	CC(C)C.C	4:C 3:C 1.10:C 11:C 1
194	137	0.52	Cc1cccc(C)c1N(C)C(=O)CCl	c1cnnc1	9:C 10:N 1	COC	9:C 10:C 1
395	12	0.52	CCCc1ccccc1	CCC(=O)NC=O.N	2:C 3:C 1.2:C 8:C 1.13:C 16:N 1	O=CNC(=O)NC=O	2:C 9:C 1.2:C 15:C 1
174	135	0.52	Cc1ccc(Cl)cc1	CC(C)C1CCCC1(O)Cn1cncn1	7:C 6:C 1	CCC1CC1.Cn1cncn1.O	5:C 1:C 1.5:C 6:C 1.5:C 19:O 1
951	947	0.52	Err:c1ccc2occcc2c1	COc1ccc2c(c1)OCO2.cco.O	8:C 7:C 1.12:C 13:C 12.16:C 15:O 12.20:C 21:O 2	CC(C)C(C)O.O.COc1ccc(OC)c(OC)c1	12:C 13:C 1.10:C 11:O 2.6:C 28:O 1.5:C 4:C 1.21:C 20:C 1
672	493	0.52	CCN(CC)CC	CCOC(=O)C(O)(c1ccccc1)C1CCCCC1	6:C 7:C 3	O=C(OCCO)C1(c2ccccc2)CCCC1	6:C 7:O 1
203	154	0.51	COP(OC)SCn1ccoc1=O	C.S.C.ccc(c)Cl	1:C 0:C 1.3:P 4:S 2.6:C 7:C 1.11:C 12:C 12.16:C 15:C 12	O.cc(Cl)cn	2:P 3:O 2.9:C 14:N 12.10:C 11:C 12
578	381	0.51	c1ccc2[nH]ccc2c1	cnc(c)C(=O)OC	6:C 5:C 12.14:C 15:C 12	F.O=CO	5:C 6:F 1.8:C 9:C 1
232	187	0.51	COc1cc(OC)nc(NC(=O)NS(C)(=O)=O)n1	nccccC(F)(F)F	15:C 16:C 12.15:C 20:N 12	CN(C)C(=O)cccccNC=O	10:C 9:C 12.10:C 5:C 12
574	506	0.51	Oc1ccc2c(c1)CCC1CCCCC21	C.CCC=O	1:C 0:C 1.1:C 17:C 1.14:C 15:C 1	CCNC.C	10:C 1:N 1.4:C 3:C 1.18:O 19:C 1
223	15	0.51	c1ccccc1	CCOC(=O)C(C)Cl.Cl.F.Cc1nnc(=O)n1C(F)F	7:C 6:C 1.9:C 15:N 1.10:C 14:F 1.12:C 13:Cl 1	O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54	3:C 19:N 1.4:C 6:C 1
769	760	0.51	CC(C)(C)NCC(O)c1ccccc1	Cl	12:C 13:Cl 1	O.O	9:C 14:O 1.11:C 13:O 1
469	52	0.51	Err:O=C(O)c1cnc2ccccc12	C.CC1CCN(CCNS(C)(=O)=O)CC1	1:N 0:C 1.12:O 13:C 1
137	31	0.51	c1ccccc1	C.C.COCCNC(=O)CCl	1:C 0:C 1.5:C 6:C 1.7:C 8:N 1	CCNC(C)=O	3:C 2:N 1.8:C 9:C 1
912	735	0.51	CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C.O.O	4:C 3:C 2.18:C 19:O 2.20:C 25:O 1	O.O	7:C 8:O 2.7:C 9:O 1
912	746	0.51	CC=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C	CC=C(C)C=CC=C(C)C=CC1=C(C)C(=O)C(O)CC1(C)C.O.O	4:C 3:C 2.18:C 19:O 2.20:C 25:O 1	O.O	7:C 8:O 2.7:C 9:O 1
178	172	0.51	CC(Cn1cncn1)c1ccc(Cl)cc1Cl	OC(F)(F)C(F)F	10:C 11:O 1	CCC.O	3:C 2:C 1.4:C 19:O 1
262	15	0.51	O=C1NCC2=C1CCCC2	C#CCN1C(=O)COc2cc(F)ccc21.O	15:N 6:C 1.24:C 25:O 2	cccc.CCN1CCCC(=CCO)C1	15:C 14:O 1.21:C 22:C 1.6:C 7:C 1.6:C 24:C 1.4:C 5:C 12.3:C 2:C 12
895	880	0.51	Cc1c(C)n(C)c2ccccc12	CC.O.c1ccc2ccccc2c1	13:C 14:O 2.13:C 15:C 1.2:C 1:C 1	O=CO.O.Clc1ccccc1.CO	3:C 4:C 1.14:C 15:O 2.14:C 16:C 1.9:C 23:O 1
331	320	0.51	Cc1ccc(Cl)nc1	O=[N+]([O-])NC1=NCCN1	7:C 8:N 1	CNC(C)=NC#N	7:C 5:N 1
817	333	0.51	CNc1nc2ccccc2s1	CCOc1cccc(CN2CCCCC2)c1	16:C 15:C 1	CN.O.C	2:C 1:N 1.2:C 3:O 2.4:N 5:C 1
531	501	0.50	c1ccc(Cc2ccccc2)cc1	NC(=O)NC=O	6:C 13:C 1.6:C 18:N 1	N=C([O-])NC=O	6:C 13:C 1.6:C 17:N 1
659	15	0.50	c1ccccc1	C.CC1NC(=O)c2cc(S(=O)ON)c(Cl)cc2N1	1:C 0:C 1.6:C 7:N 1	O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54	3:C 19:N 1.4:C 6:C 1
369	16	0.50	NC1CC(O)C(CO)O1	cnc(N)nc=O.O	3:C 14:O 1.5:N 6:C 12.5:N 11:C 12	cc(C)c(=O)[nH]c=O	3:N 2:C 12.3:N 12:C 12
557	15	0.50	c1ccc2[nH]ccc2c1	CC.CCOC(CC)CC(=O)O	2:C 1:C 1.18:C 11:C 1.7:C 8:C 1	CCN1CCC2CC(CC=O)OCC=C2C1	19:N 17:C 1.20:C 21:C 1.6:C 7:C 1.6:C 24:C 1
955	924	0.50	Err:Oc1cccc2occcc12	C.O.cco.CO	1:O 0:C 1.6:C 7:O 2.10:C 16:O 1.11:C 15:O 12.12:C 13:C 12	CO.cc(OC)c(c)OC.O	15:C 16:O 2.14:C 13:C 12.9:C 10:C 12.2:C 1:O 1
447	15	0.50	c1ccccc1	CC1=C(C(=O)O)N2C(=O)C(NC(=O)CN)C2SC1	17:C 16:C 1	O=C1CC2OCC=C3CN4CCC5C(N1)C2C3CC54	3:C 19:N 1.4:C 6:C 1
618	560	0.50	CCNC(=O)c1c(O)cccc1OC	CCCNCC.I	6:C 5:C 1.6:C 2:N 1.15:C 18:I 1	CC.CCN(C)CC.Cl	13:C 14:C 1.13:C 19:C 1.4:C 22:Cl 1.2:C 1:C 1
884	590	0.50	CC(=O)c1ccccc1	CN1CCCCC1CC(O)c1ccccc1	7:C 6:C 1	CCN1CCC(O)(c2ccc(Cl)cc2)CC1.F	1:C 0:C 1.7:C 10:F 1

Code

require(visNetwork, quietly = TRUE)
# minimal example
nodes <- data.frame(id = unique(c(temp_tri$row,temp_tri$col)),
                    label = paste(unique(c(temp_tri$row,temp_tri$col))))

edges <- data.frame(from = temp_tri$row, to = temp_tri$col)
visNetwork(nodes, edges, width = "100%") %>% 
    visEdges(arrows ="to") 

Session info

Code

sessionInfo()

R version 4.3.1 (2023-06-16 ucrt)
Platform: x86_64-w64-mingw32/x64 (64-bit)
Running under: Windows 10 x64 (build 19045)

Matrix products: default


locale:
[1] LC_COLLATE=Polish_Poland.utf8  LC_CTYPE=Polish_Poland.utf8   
[3] LC_MONETARY=Polish_Poland.utf8 LC_NUMERIC=C                  
[5] LC_TIME=Polish_Poland.utf8    

time zone: Europe/Warsaw
tzcode source: internal

attached base packages:
[1] stats     graphics  grDevices utils     datasets  methods   base     

other attached packages:
 [1] visNetwork_2.1.2  kableExtra_1.4.0  reticulate_1.42.0 magick_2.8.6     
 [5] here_1.0.1        pracma_2.4.4      reshape2_1.4.4    GGally_2.2.1     
 [9] dplyr_1.1.4       tidyr_1.3.1       patchwork_1.2.0   gridExtra_2.3    
[13] ggplot2_3.5.1    

loaded via a namespace (and not attached):
 [1] utf8_1.2.4         generics_0.1.3     xml2_1.3.6         stringi_1.8.4     
 [5] lattice_0.21-8     digest_0.6.35      magrittr_2.0.3     evaluate_1.0.3    
 [9] grid_4.3.1         RColorBrewer_1.1-3 fastmap_1.2.0      rprojroot_2.0.4   
[13] plyr_1.8.9         jsonlite_1.8.8     Matrix_1.6-5       purrr_1.0.2       
[17] fansi_1.0.6        viridisLite_0.4.2  scales_1.3.0       textshaping_0.4.0 
[21] cli_3.6.2          rlang_1.1.3        munsell_0.5.1      withr_3.0.2       
[25] yaml_2.3.8         tools_4.3.1        colorspace_2.1-0   ggstats_0.8.0     
[29] png_0.1-8          vctrs_0.6.5        R6_2.5.1           lifecycle_1.0.4   
[33] stringr_1.5.1      htmlwidgets_1.6.4  ragg_1.3.2         pkgconfig_2.0.3   
[37] pillar_1.9.0       gtable_0.3.5       glue_1.7.0         Rcpp_1.0.12       
[41] systemfonts_1.1.0  xfun_0.44          tibble_3.2.1       tidyselect_1.2.1  
[45] rstudioapi_0.16.0  knitr_1.46         htmltools_0.5.8.1  svglite_2.1.3     
[49] rmarkdown_2.27     compiler_4.3.1